Dgllife

Latest version: v0.3.2

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0.3.2

210 Fix the use of deprecated built-in functions with DGL 1.0 (kudos to eereenah-fast)

0.3.1

- 189 Fix mask error for MoleculeCSVDataset (kudos to nbrosse)
- 197 Unpin scikit-learn version (kudos to flying-sheep)
- 202 Add `GATv2` (kudos to rgasper)
- 203 Add allow_zero_in_degree option for GAT and GCN (kudos to astolman)

0.3.0

This release:
- 168 Fix Misalignment in PDBBind
- 170 Fix Featurization for PDBBind
- 172 Change Default Number of Processes for rexgen_direct
- 177 Fix An Issue Related to JTVAE due to a new version of DGL
- 179 Update Version Requirement of scikit-learn
- 180 Provide module counterpart of some functional APIs, including `MolToBigraph` for `mol_to_bigraph` and `SMILESToBigraph` for `smiles_to_bigraph`

0.2.9

This release:
- 149 Make RDKit an optional dependency
- 77 PotentialNet
- 154 Minor fix for MGCN
- 159 Multitask Molecular Property Prediction with GNN

0.2.8

This release:
- 145 Fix a critical bug in scaffold split as reported in 144
- 146 Set bias in GAT to be True by default for compatibility with DGL 0.6.1

0.2.7

This release:
- 109 Allow sanitizing molecules when removing hydrogens in data loading (kudos to JoshuaMeyers)
- 114 Allow configuring normalization for `GCN` and `GCNPredictor`
- 116 118 128 129 131 135 Fix for rexgen (kudos to mar-volk)
- 120 121 122 Neural Fingerprint
- 110 Allow GNN pre-training for attribute masking and supervised learning (kudos to wenx00)
- 133 Add timestep in early stopping
- 138 139 PAGTN (kudos to VIGNESHinZONE)
- 141 Fix for JTVAE

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