Commit 7315a07a authored by pjropp's avatar pjropp

Added README.md

parent 1579e2b3
Protonation
===========
The Protonation Module takes smiles as either input line stings or from a .smi
file and returns the protonated smiles, given a specific pH range.
Default pH range is 6.4 to 8.4, considered biologically relevant pH.
Example Run:
```bash
python protonate.py --smiles_file sample_molecules.smi
```
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