awesome-molecular-docking
We would like to maintain a list of resources which aim to solve molecular docki
92mit
2 years ago
ai-aided-drug-discoveryawesomeawesome-list
olorenchemengine
OCE is the first infinitely composable library for reproducibly implementing SOT
Python98mit
last year
dockstring
A Python package for molecular docking with an extensive, highly-curated dataset
Python146apache-2.0
4 months ago
3Dmol.js
WebGL accelerated JavaScript molecular graphics library
Jupyter Notebook776other
4 months ago
computational-biologycomputational-chemistrymolecular-graphics
datamol
Molecular Processing Made Easy.
Python469apache-2.0
5 months ago
cheminformaticsdrug-designdrug-discovery
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Python399mit
3 months ago
computational-chemistryconda-environmentconda-forge
mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representati
Python251bsd-3-clause
2 years ago
cheminformaticsmachine-learningpython
gromacs
Public/backup repository of the GROMACS molecular simulation toolkit. Please do
C++675lgpl-2.1
4 months ago
awesome-molecular-docking
We would like to maintain a list of resources which aim to solve molecular docki
92mit
2 years ago
ai-aided-drug-discoveryawesomeawesome-list
olorenchemengine
OCE is the first infinitely composable library for reproducibly implementing SOT
Python98mit
last year
dockstring
A Python package for molecular docking with an extensive, highly-curated dataset
Python146apache-2.0
4 months ago
jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
Jupyter Notebook1187apache-2.0
21 days ago
3Dmol.js
WebGL accelerated JavaScript molecular graphics library
Jupyter Notebook776other
4 months ago
computational-biologycomputational-chemistrymolecular-graphics
datamol
Molecular Processing Made Easy.
Python469apache-2.0
5 months ago
cheminformaticsdrug-designdrug-discovery
mdtraj
An open library for the analysis of molecular dynamics trajectories
Python570lgpl-2.1
4 months ago
dihedral-anglesmdtrajmolecular-dynamics
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Python399mit
3 months ago
computational-chemistryconda-environmentconda-forge
mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representati
Python251bsd-3-clause
2 years ago
cheminformaticsmachine-learningpython
gromacs
Public/backup repository of the GROMACS molecular simulation toolkit. Please do
C++675lgpl-2.1
4 months ago