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We would like to maintain a list of resources which aim to solve molecular docki

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NDKmol

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olorenchemengine

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Python98mit

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jax-md

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Jupyter Notebook1194apache-2.0

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3Dmol.js

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datamol

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mdtraj

An open library for the analysis of molecular dynamics trajectories

Python570lgpl-2.1

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cookiecutter-cms

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Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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mordred

a molecular descriptor calculator

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mol2vec

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gromacs

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Public/backup repository of the GROMACS molecular simulation toolkit. Please do

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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

NDKmol

Molecular viewer for Android and iOS devices

C++19other

7 years ago

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

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

Jupyter Notebook1194apache-2.0

24 days ago

3Dmol.js

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

Jupyter Notebook776other

4 months ago

computational-biologycomputational-chemistrymolecular-graphics

datamol

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

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Python399mit

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computational-chemistryconda-environmentconda-forge

mordred

a molecular descriptor calculator

Python345bsd-3-clause

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mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representati

Python251bsd-3-clause

2 years ago

cheminformaticsmachine-learningpython

gromacs

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do

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4 months ago