A fragment-based molecule generation tool for drug discovery
Piggybacking off EMolFrag, EMolCombiner offers a fast way to generate molecules with more control than other similar tools. Written in Python, the code is easy to modify for your purposes, yet fast, due to RDKITs' C++ backend.
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.
Only dependencies are numpy, rdkit and networkx, best installed via:
pip install {numpy, networkx}
conda install -c rdkit rdkit
usage: build_mols.py [-h] --input_directory INPUT_DIRECTORY
[--output_directory OUTPUT_DIRECTORY]
[--num_mols NUM_MOLS] [--draw]
Probabilistically generate new molecules based off fragments.
optional arguments:
-h, --help show this help message and exit
--input_directory INPUT_DIRECTORY
emolfrag output dir
--output_directory OUTPUT_DIRECTORY
emolcombiner output dir
--num_mols NUM_MOLS number of mols to generated
--draw whether to draw output mols
Only required arg is the EMolFrag output directory; everything else has reasonable defaults.
This project is licensed under the MIT License - see the LICENSE.md file for details