Some useful RDKit functions
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Calculation of interatomic interactions in molecular structures
A project (and object) for storing, manipulating, and converting molecular mechanics data.
A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.
Differentiable, Hardware Accelerated, Molecular Dynamics
A pocket volume analyzer for use in protein modeling.
Molecular Processing Made Easy.
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
MD pharmacophores and virtual screening
Parsers and algorithms for computational chemistry logfiles
A tool for retrosynthetic planning
macromolecular crystallography library and utilities
📐 Symmetry-corrected RMSD in Python
Force fields produced by the Open Force Field Initiative
Powerful, efficient particle trajectory analysis in scientific Python.
ChEMBL database structure pipelines
Semiempirical Extended Tight-Binding Program Package
Molsystem provides a general class for handling molecular and periodic systems
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
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