Expand I/O format options
Expanding the I/O options would make Gypsum more usable. The ability to accept different file formats may be difficult (as they may lose 3D data...), but outputting different file formats should be possible.
Currently, we accept SMI/SMILES strings and output SDF/PDB format.
There are many programs that rely on different ligand formats (such as mol2 (both 1mol/file and multiple mol/file), and xyz).
- mol2 may be difficult due to atom-type and partial charge assignments.
- writing multiple mol2 to the same file may be accomplished using the API biopanda