Loading deepchem/molnet/load_function/qm9_datasets.py +14 −4 Original line number Diff line number Diff line Loading @@ -39,10 +39,10 @@ def load_qm9( """Load QM9 dataset QM9 is a comprehensive dataset that provides geometric, energetic, electronic and thermodynamic properties for a subset of GDB-17 database, comprising 134 thousand stable organic molecules with up to 9 heavy atoms. All molecules are modeled using density functional theory (B3LYP/6-31G(2df,p) based DFT). electronic and thermodynamic properties for a subset of GDB-17 database, comprising 134 thousand stable organic molecules with up to 9 heavy atoms. All molecules are modeled using density functional theory (B3LYP/6-31G(2df,p) based DFT). Random splitting is recommended for this dataset. Loading Loading @@ -99,6 +99,16 @@ def load_qm9( save_dir: str a directory to save the dataset in Note ---- DeepChem 2.4.0 has turned on sanitization for SDF files by default. For the QM9 dataset, this means that calling this function will return a list of 132480 compounds instead of 133885 in the source dataset file. This appears to be due to valence specification mismatches in the dataset that weren't caught in earlier more lax versions of RDKit. Note that this may subtly affect benchmarking results on this dataset. References ---------- .. [1] Blum, Lorenz C., and Jean-Louis Reymond. "970 million druglike small Loading Loading
deepchem/molnet/load_function/qm9_datasets.py +14 −4 Original line number Diff line number Diff line Loading @@ -39,10 +39,10 @@ def load_qm9( """Load QM9 dataset QM9 is a comprehensive dataset that provides geometric, energetic, electronic and thermodynamic properties for a subset of GDB-17 database, comprising 134 thousand stable organic molecules with up to 9 heavy atoms. All molecules are modeled using density functional theory (B3LYP/6-31G(2df,p) based DFT). electronic and thermodynamic properties for a subset of GDB-17 database, comprising 134 thousand stable organic molecules with up to 9 heavy atoms. All molecules are modeled using density functional theory (B3LYP/6-31G(2df,p) based DFT). Random splitting is recommended for this dataset. Loading Loading @@ -99,6 +99,16 @@ def load_qm9( save_dir: str a directory to save the dataset in Note ---- DeepChem 2.4.0 has turned on sanitization for SDF files by default. For the QM9 dataset, this means that calling this function will return a list of 132480 compounds instead of 133885 in the source dataset file. This appears to be due to valence specification mismatches in the dataset that weren't caught in earlier more lax versions of RDKit. Note that this may subtly affect benchmarking results on this dataset. References ---------- .. [1] Blum, Lorenz C., and Jean-Louis Reymond. "970 million druglike small Loading
