cheminformatics topic
FPSim2
Simple package for fast molecular similarity searches
AMPL
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
molml
A library to interface molecules and machine learning.
e3fp
3D molecular fingerprints
ReinventCommunity
rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
DEEPScreen
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
molecules
chemical graph theory library for JavaScript
awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery
arpeggio
Calculation of interatomic interactions in molecular structures