a molecular descriptor calculator
Molecular Processing Made Easy.
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
Interface for AutoDock, molecule parameterization
ChEMBL database structure pipelines
3D pharmacophore signatures and fingerprints
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
A package to identify matched molecular pairs and use them to predict property changes.
Molecule Validation and Standardization
molfeat - the hub for all your molecular featurizers
3D ligand-based pharmacophore modeling
Plausibility checks for generated molecule poses.
Interaction Fingerprints for protein-ligand complexes and more
Open-source tool to generate 3D-ready small molecules for virtual screening
Descriptor computation(chemistry) and (optional) storage for machine learning
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