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Releases: NatLabRockies/nfp

patch for install without rdkit

27 Apr 17:05
bec6615

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0.3.12

Update mol_preprocessor.py

support for python 3.6

27 Apr 15:49
646855d

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What's Changed

Full Changelog: 0.3.10...0.3.11

soft rdkit import

21 Apr 13:57
82064e6

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What's Changed

Full Changelog: 0.3.9...0.3.10

Hook for ray tensorflow import

11 Mar 01:25
93d1710

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Minor fix for compatibility with ray and rllib

Quick fix for loading previous version json files

25 Jan 20:30
e19d476

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Padding fixes for connectivity

31 Oct 14:01
0aad7ef

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What's Changed

  • A few fixes for rlmolecule and the redox models by @pstjohn in #14

Full Changelog: 0.3.5...0.3.6

Minor bugfix

19 Oct 18:31
545596e

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quick edits for handling graphs without edges

New preprocessor inheritance model

19 Oct 16:42
32cbb54

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Adds the pymatgen preprocessor, the RBFExpansion layer (Radial Basis Function), and a new inheritance model for preprocessor classes that leverages networkx.

What's Changed

Full Changelog: 0.3.3...0.3.4

Additional support for tfrecords, reverting graph_layers

17 Sep 01:05

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Adds support for bond_indices on MolPreprocessor

16 Sep 16:08
67ad429

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0.3.2

add support for bond_indices