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OCE is the first infinitely composable library for reproducibly implementing SOT

Python94mit

9 months ago

3Dmol.js

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

Jupyter Notebook730other

3 months ago

computational-biologycomputational-chemistrymolecular-graphics

dockstring

A Python package for molecular docking with an extensive, highly-curated dataset

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8 months ago

jax-md

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

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datamol

datamol

Molecular Processing Made Easy.

Python426apache-2.0

3 months ago

cheminformaticsdrug-designdrug-discovery

mdtraj

An open library for the analysis of molecular dynamics trajectories

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cookiecutter-cms

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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mordred

a molecular descriptor calculator

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3 months ago

gromacs

gromacs

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

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NDKmol

Molecular viewer for Android and iOS devices

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6 years ago

jax-md

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

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gofal

fractional api base on golang . golang math tools fractional molecular denominat

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datamol

datamol

Molecular Manipulation Made Easy.

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mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representati

Python238bsd-3-clause

2 years ago

cheminformaticsmachine-learningpython