python 52 chemistry 46 quantum-chemistry 38 molecular-dynamics 21 computational-materials-science 19 machine-learning 19 materials-science 17 molssi 16 molssi-seamm 16 SEAMM 14 cheminformatics 13 flowchart 12 plug-in 12 dft 12 molecular-simulation 10 computational-biology 9 molecular-modeling 9 cookiecutter 9 python-packages 8 deep-learning 8 pytest 8 vasp 8 molecular-sciences 8 github-actions 8 conda-forge 8 science 8 conda-environment 8 pytorch 7 materials-informatics 6 computational chemistry 6 quantum-chemistry-packages 6 molecular-dynamics-simulation 6 rdkit 6 computational-physics 6 tight-binding 5 atomistic 5 jax 5 atomistic-simulations 5 crystallography 5 hacktoberfest 5 quantum chemistry 5 simulation 5 quantum 5 networkx 5 theoretical-chemistry 5 molecules 5 scaffolds 4 ase 4 hiers 4 pyscf 4 molecular dynamics 4 quadrature 4 murcko 4 scaffold-networks 4 scaffold-trees 4 interpolation 4 integration 4 cubature 4 drug-discovery 4 pymatgen 4 visualization 4 gaussian 4 tensorflow 4 physics 4 ab-initio 4 computational 4 materials-design 4 fragments 4 trajectory-analysis 4 distributed-computing 4 python3 4 database-platform 4 crystal 3 machine learning 3 density-functional-theory 3 lammps 3 force-fields 3 interatomic-potentials 3 cli 3 molecular-graphs 3 bioinformatics 3 mdanalysis 3 catalysis 3 cuda 3 molecular-docking 3 docking 3 scientific-computing 3 hartree-fock 3 open-science 3 DFT 3 molecular-fingerprints 3 molecular-mechanics 3 partial-differential-equations 3 analysis 3 scaffold network 3 plotting 3 materials 3 simulations 3 numerical-integration 3 numerical-differentiation 3