Calculation of interatomic interactions in molecular structures
A project (and object) for storing, manipulating, and converting molecular mechanics data.
End-To-End Molecular Dynamics (MD) Engine using PyTorch
A pocket volume analyzer for use in protein modeling.
Molecular Processing Made Easy.
MD pharmacophores and virtual screening
Parsers and algorithms for computational chemistry logfiles
A tool for retrosynthetic planning
📐 Symmetry-corrected RMSD in Python
Force fields produced by the Open Force Field Initiative
ChEMBL database structure pipelines
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
Molsystem provides a general class for handling molecular and periodic systems
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
Source code for molecular graphics program UCSF ChimeraX
Toward High-Accuracy Open-Source Biomolecular Structure Prediction.
PyRod - Tracing water molecules in molecular dynamics simulations
Quantum chemistry program executor and IO standardizer (QCSchema).
An open library to work with pharmacophores.
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
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