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The Top 23 Python Molecule Open Source Projects

Open source projects categorized as Python Molecule
Categories > Science > Molecule
Simple Equivariant Gnn ⭐ 59
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
most recent commit 2 years ago
Vsflow ⭐ 58
most recent commit 9 months ago
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9most recent commit 8 months ago
Fcd ⭐ 58
Fréchet ChemNet Distance: A quality measure for generative models for molecules
dependent packages 1total releases 3most recent commit 8 months agopypi FCD} Downloads
Xyz2graph ⭐ 58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
most recent commit 10 months ago
Sdvae ⭐ 56
code for Syntax-Directed Variational Autoencoder that generates programs and molecues
most recent commit 6 years ago
Ansible Role Golang ⭐ 56
Ansible role for installing the Go language SDK
most recent commit 3 months ago
Drugai ⭐ 56
Generation and Classification of Drug Like molecule usings Neural Networks
most recent commit 5 years ago
Molvs ⭐ 55
Molecule Validation and Standardization
total releases 10most recent commit 4 years ago
Mcmurchie Davidson ⭐ 54
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
most recent commit a year ago
Molecule Podman ⭐ 54
Molecule Podman Driver allows use of podman as backend for testing.
dependent packages 2total releases 14most recent commit a year agopypi molecule-podman} Downloads
Tigmint ⭐ 53
⛓ Correct misassemblies using linked AND long reads
total releases 1most recent commit 7 months ago
Genice ⭐ 53
A swiss army knife to generate proton-disordered ice structures.
dependent packages 8total releases 55most recent commit 4 months agopypi GenIce} Downloads
Gym Lattice ⭐ 52
An HP 2D Lattice Environment with a Gym-like API for the Protein Folding Problem
most recent commit 2 years ago
Sigma ⭐ 52
LVPP sigma-profile database + COSMO-SAC parametrizations
most recent commit 4 months ago
D2 ⭐ 52
Speed virtual screening by 50X
most recent commit 2 years ago
Pdn ⭐ 51
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
most recent commit a year ago
Auto_martini ⭐ 50
Automatic MARTINI parametrization of small organic molecules
most recent commit 7 months ago
Sharc ⭐ 50
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
most recent commit 3 months ago
Cgrtools ⭐ 49
CGRs, molecules and reactions manipulation
dependent packages 3total releases 48most recent commit 3 years agopypi CGRtools} Downloads
Bioblender21 ⭐ 47
Blender plugin to process biological data and molecular work.
most recent commit 2 years ago
Fragment Based Dgm ⭐ 46
Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
most recent commit a year ago
Molecule Ec2 ⭐ 45
molecule-ec2
total releases 4most recent commit 2 years ago
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