Molecular graph representation
rdkit
orca
bismuth
graph-representation
ase
mof
mofs
graph-representation-learning
orca-quantum-chemistry
pytorch-geometric
nbo
materials-project
metal-organic-framework
molecular-property-prediction
mbis
mayer-bond-orders
matbench
nbo7
matbench-discovery
pyg-benchmark
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Updated
Nov 12, 2024 - Python