ChayaSt's Stars
tqdm/tqdm
:zap: A Fast, Extensible Progress Bar for Python and CLI
numpy/numpy
The fundamental package for scientific computing with Python.
pymc-devs/pymc
Bayesian Modeling and Probabilistic Programming in Python
rdkit/rdkit
The official sources for the RDKit library
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
MolSSI/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
cclib/cclib
Parsers and algorithms for computational chemistry logfiles
openforcefield/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
leeping/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
MolSSI/QCFractal
A distributed compute and database platform for quantum chemistry.
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
MobleyLab/FreeSolv
Experimental and calculated small molecule hydration free energies
MolSSI/QCSchema
A Schema for Quantum Chemistry
numfocus/getting-started-with-open-source
Getting Started with Open Source
lpwgroup/torsiondrive
Dihedral scanner with wavefront propagation
choderalab/gimlet
Graph Inference on MoLEcular Topology
oess/oeommtools
Tool collection to integrate and mix OpenEye and OpenMM