hacktoberfest materials-science molecule visualization web

3d-plot atomic-coordinates chemical-structures chemistry chemoinformatics computational-chemistry data-visualization molecular-graph molecular-modeling molecule molecule-visualization networkx plotly scientific-computing xyz-files xyz-reader

graph-machine-learning graphs machine-learning molecule quantum-computing

chemical chemical-engineering compound contribution engineering excess fragmentation functional gibbs group groups grupal joback molecule properties pure python thermodynamics unifac

artificial-intelligence ccsd combinatorial-complex deep-learning diffusion diffusion-models graph graph-neural-networks higher-order-models machine-learning molecule molecule-generation python score-based-generative-modeling score-based-generative-models tdl topological-data-analysis topological-deep-learning topological-neural-networks topology

active-learning bayesian-optimization chemistry drug-discovery evidential-deep-learning molecule neural-network uncertainty virtual-screening

chemical-engineering cheminformatics chemistry combustion density environmental-engineering equation-of-state heat-capacity mechanical-engineering molecule physics process-simulation solubility surface-tension thermal-conductivity thermodynamics vapor-pressure viscosity

bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure

cheminformatics graph graph-convolutional-network machine-learning ml molecular-graph molecular-graph-learning molecule molecule-generation nmr-data nmr-spectroscopy

3d ase atomic atoms blender crystal molecule protein pymatgen python rendering ribbon-diagram

alignment assignment atoms kabsch molecule pdb reordering rmsd structure xyz

bioinformatics cheminformatics deep-learning dgl drug-discovery geometric-deep-learning graph-neural-networks molecule

amino-acids bioinformatics biomolecular-simulation biomolecule computational-biology denovo denovo-design game-engine molecular-simulation molecule numpy pdb pose protein protein-design protein-structure proteins python topology