moleculekit
Molecule toolset
A molecule manipulation library for drug discovery and molecular modeling
MoleculeKit: Your favorite molecule manipulation kit
206 stars
12 watching
37 forks
Language: Python
last commit: 2 months ago
Linked from 1 awesome list
drug-discoverymachine-learningmolecular-modelingmolecular-simulationmoleculeproteins
lmmentel/awesome-python-chemistryRelated projects:
| Repository | Description | Stars |
|---|---|---|
 mojaie/moleculargraph.jl | A Julia-based toolkit for graph-based molecule modeling and chemoinformatics analysis | 202 |
| acellera/htmd | A programmable platform for automating molecular simulations and data analysis in drug discovery. | 261 |
 choderalab/openmmtools | A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine | 255 |
 lukasturcani/stk | A Python library for designing and manipulating molecules, including automatic design and creation of databases. | 252 |
 chembl/chembl_beaker | A wrapper around RDKit for generating and manipulating molecular structures and their related data. | 49 |
| choderalab/perses | An open-source software project exploring chemical space through advanced simulation methods and ensemble techniques. | 183 |
| chembl/chembl_structure_pipeline | A Python toolkit for standardizing and analyzing molecular structures in chemically relevant formats. | 197 |
 datamol-io/datamol | A Python library for manipulating molecules | 476 |
 epam/indigo | A comprehensive toolkit for chemistry and molecule analysis, including search engines, visualization tools, and data manipulation utilities. | 318 |
 cxhernandez/molencoder | A PyTorch-based implementation of an autoencoder for molecular data processing and encoding. | 88 |
 zjulearning/graph_level_drug_discovery | A Python project that uses machine learning to improve the representation of molecules in drug discovery | 60 |
 shaharharel/cdn_molecule | Automates molecule design and drug discovery using machine learning models | 13 |
 aspuru-guzik-group/selfies | A Python library that provides a robust representation of semantically constrained graphs, specifically for molecules in chemistry. | 696 |
 drorlab/atom3d | Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data | 303 |
 scorpion81/blender-molecular-script | A molecular physics simulation script for Blender | 466 |