From fc0968f3a9d8c38320e7ec46a48408dc9efae695 Mon Sep 17 00:00:00 2001 From: Serge Panev Date: Wed, 17 Jan 2024 23:14:48 +0100 Subject: [PATCH] Match SMILES enum with RDKit Signed-off-by: Serge Panev --- ogb/utils/features.py | 28 ++++++++++++++++++++++++++-- 1 file changed, 26 insertions(+), 2 deletions(-) diff --git a/ogb/utils/features.py b/ogb/utils/features.py index 442173b6..f0203fdb 100644 --- a/ogb/utils/features.py +++ b/ogb/utils/features.py @@ -13,16 +13,40 @@ 'possible_numH_list' : [0, 1, 2, 3, 4, 5, 6, 7, 8, 'misc'], 'possible_number_radical_e_list': [0, 1, 2, 3, 4, 'misc'], 'possible_hybridization_list' : [ - 'SP', 'SP2', 'SP3', 'SP3D', 'SP3D2', 'misc' + 'UNSPECIFIED', + 'S', + 'SP', + 'SP2', + 'SP3', + 'SP3D', + 'SP3D2', + 'OTHER', ], 'possible_is_aromatic_list': [False, True], 'possible_is_in_ring_list': [False, True], 'possible_bond_type_list' : [ + 'UNSPECIFIED', 'SINGLE', 'DOUBLE', 'TRIPLE', + 'QUADRUPLE', + 'QUINTUPLE', + 'HEXTUPLE', + 'ONEANDAHALF', + 'TWOANDAHALF', + 'THREEANDAHALF', + 'FOURANDAHALF', + 'FIVEANDAHALF', 'AROMATIC', - 'misc' + 'IONIC', + 'HYDROGEN', + 'THREECENTER', + 'DATIVEONE', + 'DATIVE', + 'DATIVEL', + 'DATIVER', + 'OTHER', + 'ZERO', ], 'possible_bond_stereo_list': [ 'STEREONONE',