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jdurrant
binana
Commits
063873b2
Commit
063873b2
authored
Nov 09, 2021
by
jdurrant
Browse files
Before removing cruft from old hydrogen/halogen-bond code.
parent
6c2f57df
Changes
82
Hide whitespace changes
Inline
Side-by-side
web_app/src/binanajs/binana.interactions._flexibility.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
Mol
}
from
'
./binana._structure.mol.js
'
;
...
...
web_app/src/binanajs/binana.interactions._hydrogen_halogen_bonds.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
__future__
=
{};
var
binana
=
{};
var
math
=
{};
...
...
@@ -21,7 +21,20 @@ __nest__ (binana, '', __module_binana__);
import
{
HYDROGEN_HALOGEN_BOND_ANGLE_CUTOFF
,
HYDROGEN_HALOGEN_BOND_DIST_CUTOFF
}
from
'
./binana.interactions.default_params.js
'
;
import
{
_set_default
}
from
'
./binana._utils.shim.js
'
;
var
__name__
=
'
binana.interactions._hydrogen_halogen_bonds
'
;
export
var
max_donor_X_dist
=
dict
({
'
H
'
:
1.3
,
'
I
'
:
2.04
*
1.4
,
'
BR
'
:
1.86
*
1.4
,
'
Br
'
:
1.86
*
1.4
,
'
CL
'
:
1.71
*
1.4
,
'
Cl
'
:
1.71
*
1.4
,
'
F
'
:
1.33
*
1.4
});
export
var
_mimic_set_minus
=
function
(
set1
,
set2
)
{
for
(
var
s2
of
set2
)
{
var
set1
=
(
function
()
{
var
__accu0__
=
[];
for
(
var
s
of
set1
)
{
if
(
s
[
0
]
!=
s2
[
0
])
{
__accu0__
.
append
(
s
);
}
}
return
__accu0__
;
})
();
}
return
set1
;
};
export
var
get_hydrogen_or_halogen_bonds
=
function
(
ligand
,
receptor
,
dist_cutoff
,
angle_cutoff
,
hydrogen_bond
)
{
if
(
typeof
dist_cutoff
==
'
undefined
'
||
(
dist_cutoff
!=
null
&&
dist_cutoff
.
hasOwnProperty
(
"
__kwargtrans__
"
)))
{;
var
dist_cutoff
=
null
;
...
...
@@ -32,45 +45,56 @@ export var get_hydrogen_or_halogen_bonds = function (ligand, receptor, dist_cuto
if
(
typeof
hydrogen_bond
==
'
undefined
'
||
(
hydrogen_bond
!=
null
&&
hydrogen_bond
.
hasOwnProperty
(
"
__kwargtrans__
"
)))
{;
var
hydrogen_bond
=
true
;
};
var
central_atoms
=
(
hydrogen_bond
?
[
'
H
'
]
:
[
'
I
'
,
'
BR
'
,
'
Br
'
,
'
CL
'
,
'
Cl
'
,
'
F
'
]);
var
dist_cutoff
=
_set_default
(
dist_cutoff
,
HYDROGEN_HALOGEN_BOND_DIST_CUTOFF
);
var
angle_cutoff
=
_set_default
(
angle_cutoff
,
HYDROGEN_HALOGEN_BOND_ANGLE_CUTOFF
);
var
hbonds
=
dict
({});
var
pdb_hbonds
=
Mol
();
var
hbonds_labels
=
[];
var
dist_cutoff
=
_set_default
(
dist_cutoff
,
HYDROGEN_HALOGEN_BOND_DIST_CUTOFF
);
var
angle_cutoff
=
_set_default
(
angle_cutoff
,
HYDROGEN_HALOGEN_BOND_ANGLE_CUTOFF
);
var
lig_and_recep_have_hydrogens
=
ligand
.
has_hydrogens
&&
receptor
.
has_hydrogens
;
var
ligand_receptor_dists
=
_get_ligand_receptor_dists
(
ligand
,
receptor
);
for
(
var
[
ligand_atom
,
receptor_atom
,
dist
]
of
ligand_receptor_dists
)
{
if
(
dist
<
dist_cutoff
&&
__in__
(
ligand_atom
.
element
,
[
'
O
'
,
'
N
'
])
&&
__in__
(
receptor_atom
.
element
,
[
'
O
'
,
'
N
'
]))
{
var
hydrogens
=
[];
for
(
var
atm_index
of
ligand
.
all_atoms
.
py_keys
())
{
var
element
=
ligand
.
all_atoms
[
atm_index
].
element
;
if
(
__in__
(
element
,
central_atoms
))
{
var
dist
=
ligand
.
all_atoms
[
atm_index
].
coordinates
.
dist_to
(
ligand_atom
.
coordinates
);
if
(
dist
<
max_donor_X_dist
[
element
])
{
ligand
.
all_atoms
[
atm_index
].
comment
=
'
LIGAND
'
;
hydrogens
.
append
(
ligand
.
all_atoms
[
atm_index
]);
}
}
var
close_donors_acceptors
=
(
function
()
{
var
__accu0__
=
[];
for
(
var
[
ligand_atom
,
receptor_atom
,
dist
]
of
ligand_receptor_dists
)
{
if
(
dist
<
dist_cutoff
&&
__in__
(
ligand_atom
.
element
,
[
'
O
'
,
'
N
'
])
&&
__in__
(
receptor_atom
.
element
,
[
'
O
'
,
'
N
'
]))
{
__accu0__
.
append
([
ligand_atom
,
receptor_atom
]);
}
for
(
var
atm_index
of
receptor
.
all_atoms
.
py_keys
())
{
var
element
=
receptor
.
all_atoms
[
atm_index
].
element
;
if
(
__in__
(
element
,
central_atoms
))
{
var
dist
=
receptor
.
all_atoms
[
atm_index
].
coordinates
.
dist_to
(
receptor_atom
.
coordinates
);
if
(
dist
<
max_donor_X_dist
[
element
])
{
receptor
.
all_atoms
[
atm_index
].
comment
=
'
RECEPTOR
'
;
hydrogens
.
append
(
receptor
.
all_atoms
[
atm_index
]);
}
}
}
return
__accu0__
;
})
();
for
(
var
[
ligand_atom
,
receptor_atom
]
of
close_donors_acceptors
)
{
var
hbond_detected
=
false
;
var
lig_atm_hbond_infs
=
ligand
.
is_hbond_donor_acceptor
(
ligand_atom
,
hydrogen_bond
);
var
recep_atm_hbond_infs
=
receptor
.
is_hbond_donor_acceptor
(
receptor_atom
,
hydrogen_bond
);
for
(
var
lig_atm_hbond_inf
of
lig_atm_hbond_infs
)
{
if
(
hbond_detected
)
{
break
;
}
for
(
var
hydrogen
of
hydrogens
)
{
if
(
fabs
(
180
-
(
angle_between_three_points
(
ligand_atom
.
coordinates
,
hydrogen
.
coordinates
,
receptor_atom
.
coordinates
)
*
180.0
)
/
math
.
pi
)
<=
angle_cutoff
)
{
var
hbonds_key
=
((((
'
HDONOR_
'
+
hydrogen
.
comment
)
+
'
_
'
)
+
receptor_atom
.
side_chain_or_backbone
())
+
'
_
'
)
+
receptor_atom
.
structure
;
pdb_hbonds
.
add_new_atom
(
ligand_atom
.
copy_of
());
pdb_hbonds
.
add_new_atom
(
hydrogen
.
copy_of
());
pdb_hbonds
.
add_new_atom
(
receptor_atom
.
copy_of
());
hashtable_entry_add_one
(
hbonds
,
hbonds_key
);
hbonds_labels
.
append
(
tuple
([
ligand_atom
.
string_id
(),
hydrogen
.
string_id
(),
receptor_atom
.
string_id
(),
hydrogen
.
comment
]));
var
__left0__
=
lig_atm_hbond_inf
;
var
lig_donor_or_accept
=
__left0__
[
0
];
var
lig_center_atom
=
__left0__
[
1
];
for
(
var
recep_atm_hbond_inf
of
recep_atm_hbond_infs
)
{
var
__left0__
=
recep_atm_hbond_inf
;
var
accept_donor_or_accept
=
__left0__
[
0
];
var
accept_center_atom
=
__left0__
[
1
];
if
(
lig_donor_or_accept
==
accept_donor_or_accept
)
{
continue
;
}
var
center_atom
=
(
lig_donor_or_accept
==
'
DONOR
'
?
lig_center_atom
:
accept_center_atom
);
if
(
lig_and_recep_have_hydrogens
&&
hydrogen_bond
)
{
var
angle
=
angle_between_three_points
(
ligand_atom
.
coordinates
,
center_atom
.
coordinates
,
receptor_atom
.
coordinates
);
if
(
fabs
(
180
-
(
angle
*
180.0
)
/
math
.
pi
)
>
angle_cutoff
)
{
continue
;
}
}
var
comment
=
(
lig_donor_or_accept
==
'
ACCEPTOR
'
?
'
RECEPTOR
'
:
'
LIGAND
'
);
var
hbonds_key
=
((((
'
HDONOR_
'
+
comment
)
+
'
_
'
)
+
receptor_atom
.
side_chain_or_backbone
())
+
'
_
'
)
+
receptor_atom
.
structure
;
pdb_hbonds
.
add_new_atom
(
ligand_atom
.
copy_of
());
pdb_hbonds
.
add_new_atom
(
center_atom
.
copy_of
());
pdb_hbonds
.
add_new_atom
(
receptor_atom
.
copy_of
());
hashtable_entry_add_one
(
hbonds
,
hbonds_key
);
hbonds_labels
.
append
(
tuple
([
ligand_atom
.
string_id
(),
center_atom
.
string_id
(),
receptor_atom
.
string_id
(),
comment
]));
var
hbond_detected
=
true
;
break
;
}
}
}
...
...
web_app/src/binanajs/binana.interactions._hydrophobics.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
Mol
}
from
'
./binana._structure.mol.js
'
;
...
...
web_app/src/binanajs/binana.interactions._ligand_atom_types.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
hashtable_entry_add_one
,
list_alphebetize_and_combine
}
from
'
./binana._utils.utils.js
'
;
...
...
web_app/src/binanajs/binana.interactions._pi_pi.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
fabs
}
from
'
./binana._utils.shim.js
'
;
...
...
web_app/src/binanajs/binana.interactions._salt_bridges.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
Mol
}
from
'
./binana._structure.mol.js
'
;
...
...
@@ -30,24 +30,28 @@ export var get_salt_bridges = function (ligand, receptor, cutoff) {
}
var
key
=
'
SALT-BRIDGE_
'
+
structure
;
for
(
var
index
of
receptor_charge
.
indices
)
{
pdb_salt_bridges
.
add_new_atom
(
receptor
.
all_atoms
[
index
].
copy_of
());
var
idx
=
int
(
index
);
var
atom
=
receptor
.
all_atoms
[
idx
];
pdb_salt_bridges
.
add_new_atom
(
atom
.
copy_of
());
}
for
(
var
index
of
ligand_charge
.
indices
)
{
pdb_salt_bridges
.
add_new_atom
(
ligand
.
all_atoms
[
index
].
copy_of
());
var
idx
=
int
(
index
);
var
atom
=
ligand
.
all_atoms
[
idx
];
pdb_salt_bridges
.
add_new_atom
(
atom
.
copy_of
());
}
hashtable_entry_add_one
(
salt_bridges
,
key
);
salt_bridge_labels
.
append
(
tuple
([(
'
[
'
+
'
/
'
.
join
((
function
()
{
var
__accu0__
=
[];
for
(
var
index
of
ligand_charge
.
indices
)
{
__accu0__
.
append
(
ligand
.
all_atoms
[
index
].
string_id
());
__accu0__
.
append
(
ligand
.
all_atoms
[
int
(
index
)
].
string_id
());
}
return
__accu0__
;
return
py_iter
(
__accu0__
)
;
})
()))
+
'
]
'
,
(
'
[
'
+
'
/
'
.
join
((
function
()
{
var
__accu0__
=
[];
for
(
var
index
of
receptor_charge
.
indices
)
{
__accu0__
.
append
(
receptor
.
all_atoms
[
index
].
string_id
());
__accu0__
.
append
(
receptor
.
all_atoms
[
int
(
index
)
].
string_id
());
}
return
__accu0__
;
return
py_iter
(
__accu0__
)
;
})
()))
+
'
]
'
]));
}
}
...
...
web_app/src/binanajs/binana.interactions.default_params.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:08
// Transcrypt'ed from Python, 2021-11-0
9 00:25:32
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
var
__name__
=
'
binana.interactions.default_params
'
;
export
var
CLOSE_CONTACTS_DIST1_CUTOFF
=
2.5
;
...
...
web_app/src/binanajs/binana.interactions.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
*
as
_closest
from
'
./binana.interactions._closest.js
'
;
...
...
@@ -22,7 +22,7 @@ __nest__ (binana, '', __module_binana__);
import
{
ACTIVE_SITE_FLEXIBILITY_DIST_CUTOFF
,
CATION_PI_DIST_CUTOFF
,
CLOSE_CONTACTS_DIST1_CUTOFF
,
CLOSE_CONTACTS_DIST2_CUTOFF
,
ELECTROSTATIC_DIST_CUTOFF
,
HYDROGEN_HALOGEN_BOND_ANGLE_CUTOFF
,
HYDROGEN_HALOGEN_BOND_DIST_CUTOFF
,
HYDROPHOBIC_DIST_CUTOFF
,
PI_PADDING_DIST
,
PI_PI_INTERACTING_DIST_CUTOFF
,
PI_STACKING_ANGLE_TOLERANCE
,
SALT_BRIDGE_DIST_CUTOFF
,
T_STACKING_ANGLE_TOLERANCE
,
T_STACKING_CLOSEST_DIST_CUTOFF
}
from
'
./binana.interactions.default_params.js
'
;
import
{
_set_default
}
from
'
./binana._utils.shim.js
'
;
import
*
as
default_params
from
'
./binana.interactions.default_params.js
'
;
export
{
CLOSE_CONTACTS
_DIST
2
_CUTOFF
,
_cat_pi
,
PI_PADDING_DIST
,
_flexibility
,
CATION_PI
_DIST_CUTOFF
,
_
closest
,
_electrostatic_energies
,
default_params
,
HYDROPHOBIC
_DIST_CUTOFF
,
CLOSE_CONTACTS_DIST1_CUTOFF
,
SALT_BRIDGE
_DIST_CUTOFF
,
_hydrophobics
,
T_STACKING_ANGLE_TOLERANCE
,
_close
,
_ligand_atom_types
,
HYDROGEN_HALOGEN_BOND_ANGLE_CUTOFF
,
ACTIVE_SITE_FLEXIBILITY_DIST_CUTOFF
,
ELECTROSTATIC_DIST_CUTOFF
,
_set_default
,
PI_PI_INTERACTING_DIST_CUTOFF
,
_salt_bridges
,
HYDROGEN_HALOGEN_BOND_DIST_CUTOFF
,
T_STACKING_CLOSEST_DIST_CUTOFF
,
PI_STACKING_ANGLE_TOLERANCE
,
_hydrogen_halogen_bonds
,
_pi_pi
};
export
{
HYDROPHOBIC
_DIST_CUTOFF
,
default_params
,
T_STACKING_ANGLE_TOLERANCE
,
HYDROGEN_HALOGEN_BOND_ANGLE_CUTOFF
,
PI_PADDING_DIST
,
_pi_pi
,
_salt_bridges
,
PI_STACKING_ANGLE_TOLERANCE
,
ACTIVE_SITE_FLEXIBILITY
_DIST_CUTOFF
,
_
hydrophobics
,
_electrostatic_energies
,
_flexibility
,
_hydrogen_halogen_bonds
,
T_STACKING_CLOSEST
_DIST_CUTOFF
,
CLOSE_CONTACTS_DIST1_CUTOFF
,
CLOSE_CONTACTS
_DIST
2
_CUTOFF
,
SALT_BRIDGE_DIST_CUTOFF
,
_ligand_atom_types
,
_closest
,
_close
,
CATION_PI_DIST_CUTOFF
,
PI_PI_INTERACTING_DIST_CUTOFF
,
HYDROGEN_HALOGEN_BOND_DIST_CUTOFF
,
_set_default
,
_cat_pi
,
ELECTROSTATIC_DIST_CUTOFF
};
var
__name__
=
'
binana.interactions
'
;
export
var
get_cation_pi
=
function
(
ligand
,
receptor
,
cutoff
,
pi_padding
)
{
if
(
typeof
cutoff
==
'
undefined
'
||
(
cutoff
!=
null
&&
cutoff
.
hasOwnProperty
(
"
__kwargtrans__
"
)))
{;
...
...
web_app/src/binanajs/binana.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:08
// Transcrypt'ed from Python, 2021-11-0
9 00:25:32
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
*
as
_get_params
from
'
./binana._cli_params._get_params.js
'
;
...
...
@@ -13,7 +13,7 @@ import * as load_ligand_receptor from './binana.load_ligand_receptor.js';
import
*
as
fs
from
'
./binana.fs.js
'
;
import
*
as
__module_binana__
from
'
./binana.js
'
;
__nest__
(
binana
,
''
,
__module_binana__
);
export
{
fs
,
output
,
_get_params
,
interactions
,
load_ligand_receptor
,
_start
};
export
{
fs
,
_get_params
,
_start
,
output
,
interactions
,
load_ligand_receptor
};
var
__name__
=
'
__main__
'
;
export
var
_sys
=
binana
.
sys
;
export
var
run
=
function
(
args
)
{
...
...
web_app/src/binanajs/binana.load_ligand_receptor.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:08
// Transcrypt'ed from Python, 2021-11-0
9 00:25:32
var
binana
=
{};
var
math
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
...
...
@@ -13,7 +13,7 @@ import * as __module_math__ from './math.js';
__nest__
(
math
,
''
,
__module_math__
);
import
*
as
__module_binana__
from
'
./binana.js
'
;
__nest__
(
binana
,
''
,
__module_binana__
);
export
{
_
Point
,
_Mol
,
_
math_functions
};
export
{
_math_functions
,
_Point
,
_Mol
};
var
__name__
=
'
binana.load_ligand_receptor
'
;
export
var
_ligand_receptor_dists
=
null
;
export
var
_ligand_receptor_aromatic_dists
=
null
;
...
...
web_app/src/binanajs/binana.output._directory.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:10
// Transcrypt'ed from Python, 2021-11-0
9 00:25:34
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
*
as
shim
from
'
./binana._utils.shim.js
'
;
...
...
@@ -10,7 +10,7 @@ import * as __module_binana__ from './binana.js';
__nest__
(
binana
,
''
,
__module_binana__
);
import
*
as
vmd_state
from
'
./binana.output._directory.vmd_state.js
'
;
import
*
as
pdbs
from
'
./binana.output._directory.pdbs.js
'
;
export
{
vmd_state
,
pdbs
,
shim
};
export
{
pdbs
,
vmd_state
,
shim
};
var
__name__
=
'
binana.output._directory
'
;
export
var
os
=
shim
;
export
var
make_directory_output
=
function
(
parameters
,
closest
,
close
,
active_site_flexibility
,
hydrophobics
,
hydrogen_bonds
,
halogen_bonds
,
pi_pi
,
cat_pi
,
salt_bridges
,
ligand
,
receptor
)
{
...
...
web_app/src/binanajs/binana.output._directory.pdbs.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:10
// Transcrypt'ed from Python, 2021-11-0
9 00:25:34
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
var
__name__
=
'
binana.output._directory.pdbs
'
;
export
var
output_dir_pdbs
=
function
(
pdb_closest_contacts
,
parameters
,
pdb_close_contacts
,
pdb_contacts_alpha_helix
,
pdb_contacts_beta_sheet
,
pdb_contacts_other_2nd_structure
,
pdb_back_bone
,
pdb_side_chain
,
pdb_hydrophobic
,
pdb_hbonds
,
pdb_halbonds
,
pdb_pistack
,
pdb_pi_T
,
pdb_pi_cat
,
pdb_salt_bridges
,
ligand
,
receptor
)
{
...
...
web_app/src/binanajs/binana.output._directory.vmd_state.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:10
// Transcrypt'ed from Python, 2021-11-0
9 00:25:34
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
OpenFile
}
from
'
./binana._utils.shim.js
'
;
...
...
web_app/src/binanajs/binana.output._log.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:34
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
*
as
json
from
'
./binana._utils.shim.js
'
;
...
...
web_app/src/binanajs/binana.output.dictionary.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:34
var
binana
=
{};
var
re
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
...
...
web_app/src/binanajs/binana.output.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
OpenFile
as
_openFile
}
from
'
./binana._utils.shim.js
'
;
...
...
@@ -13,7 +13,7 @@ import * as pdb_file from './binana.output.pdb_file.js';
import
*
as
_log
from
'
./binana.output._log.js
'
;
import
*
as
dictionary
from
'
./binana.output.dictionary.js
'
;
import
*
as
_directory
from
'
./binana.output._directory.js
'
;
export
{
_directory
,
_
openFile
,
dictionary
,
_json
,
pdb_file
,
_log
};
export
{
_openFile
,
_directory
,
_
json
,
dictionary
,
pdb_file
,
_log
};
var
__name__
=
'
binana.output
'
;
export
var
_write_main
=
function
(
parameters
,
ligand
,
receptor
,
closest
,
close
,
hydrophobics
,
hydrogen_bonds
,
halogen_bonds
,
salt_bridges
,
pi_pi
,
cat_pi
,
electrostatic_energies
,
active_site_flexibility
,
ligand_atom_types
)
{
var
json_output
=
binana
.
output
.
dictionary
.
collect
(
closest
,
close
,
hydrophobics
,
hydrogen_bonds
,
halogen_bonds
,
salt_bridges
,
pi_pi
,
cat_pi
,
electrostatic_energies
,
active_site_flexibility
,
ligand_atom_types
,
__kwargtrans__
({
ligand_rotatable_bonds
:
ligand
.
rotatable_bonds_count
}));
...
...
web_app/src/binanajs/binana.output.pdb_file.js
View file @
063873b2
...
...
@@ -2,7 +2,7 @@
// LICENSE.md or go to https://opensource.org/licenses/Apache-2.0 for full
// details. Copyright 2020 Jacob D. Durrant.
// Transcrypt'ed from Python, 2021-11-0
5 16:24:09
// Transcrypt'ed from Python, 2021-11-0
9 00:25:33
var
binana
=
{};
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
pow
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
import
{
OpenFile
}
from
'
./binana._utils.shim.js
'
;
...
...
web_app/src/binanajs/compile_and_copy_here.sh
View file @
063873b2
source
activate Python36
# Clean up old files.
ls
|
grep
-v
"compile_and_copy_here.sh"
|
awk
'{print "rm " $1}'
| bash
# Compile the python to javascript. Assumes transcrypt installed.
cd
../../../javascript/
./compile.sh
cd
-
# Clean up old files.
ls
|
grep
-v
"compile_and_copy_here.sh"
|
awk
'{print "rm " $1}'
| bash
# Copy over compiled files.
cp
../../../javascript/lib/
*
./
web_app/src/binanajs/math.js
View file @
063873b2
// Transcrypt'ed from Python, 2021-11-0
5 16:24:08
// Transcrypt'ed from Python, 2021-11-0
9 00:25:32
import
{
AssertionError
,
AttributeError
,
BaseException
,
DeprecationWarning
,
Exception
,
IndexError
,
IterableError
,
KeyError
,
NotImplementedError
,
RuntimeWarning
,
StopIteration
,
UserWarning
,
ValueError
,
Warning
,
__JsIterator__
,
__PyIterator__
,
__Terminal__
,
__add__
,
__and__
,
__call__
,
__class__
,
__envir__
,
__eq__
,
__floordiv__
,
__ge__
,
__get__
,
__getcm__
,
__getitem__
,
__getslice__
,
__getsm__
,
__gt__
,
__i__
,
__iadd__
,
__iand__
,
__idiv__
,
__ijsmod__
,
__ilshift__
,
__imatmul__
,
__imod__
,
__imul__
,
__in__
,
__init__
,
__ior__
,
__ipow__
,
__irshift__
,
__isub__
,
__ixor__
,
__jsUsePyNext__
,
__jsmod__
,
__k__
,
__kwargtrans__
,
__le__
,
__lshift__
,
__lt__
,
__matmul__
,
__mergefields__
,
__mergekwargtrans__
,
__mod__
,
__mul__
,
__ne__
,
__neg__
,
__nest__
,
__or__
,
__pow__
,
__pragma__
,
__proxy__
,
__pyUseJsNext__
,
__rshift__
,
__setitem__
,
__setproperty__
,
__setslice__
,
__sort__
,
__specialattrib__
,
__sub__
,
__super__
,
__t__
,
__terminal__
,
__truediv__
,
__withblock__
,
__xor__
,
abs
,
all
,
any
,
assert
,
bool
,
bytearray
,
bytes
,
callable
,
chr
,
copy
,
deepcopy
,
delattr
,
dict
,
dir
,
divmod
,
enumerate
,
filter
,
float
,
getattr
,
hasattr
,
input
,
int
,
isinstance
,
issubclass
,
len
,
list
,
map
,
max
,
min
,
object
,
ord
,
print
,
property
,
py_TypeError
,
py_iter
,
py_metatype
,
py_next
,
py_reversed
,
py_typeof
,
range
,
repr
,
round
,
set
,
setattr
,
sorted
,
str
,
sum
,
tuple
,
zip
}
from
'
./org.transcrypt.__runtime__.js
'
;
var
__name__
=
'
math
'
;
export
var
pi
=
Math
.
PI
;
...
...
web_app/src/binanajs/org.transcrypt.__runtime__.js
View file @
063873b2
// Transcrypt'ed from Python, 2021-11-0
5 16:24:08
// Transcrypt'ed from Python, 2021-11-0
9 00:25:32
var
__name__
=
'
org.transcrypt.__runtime__
'
;
export
var
__envir__
=
{};
__envir__
.
interpreter_name
=
'
python
'
;
...
...
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