From 5f428395b3801e67e1fe88e7360d067448c7866e Mon Sep 17 00:00:00 2001 From: stsouko Date: Tue, 14 Apr 2020 21:34:51 +0300 Subject: [PATCH] fixed rtc --- CIMtools/applicability_domain/reaction_type_control.py | 9 +++++++-- setup.py | 2 +- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/CIMtools/applicability_domain/reaction_type_control.py b/CIMtools/applicability_domain/reaction_type_control.py index 85acfcb..0875d70 100644 --- a/CIMtools/applicability_domain/reaction_type_control.py +++ b/CIMtools/applicability_domain/reaction_type_control.py @@ -1,7 +1,7 @@ # -*- coding: utf-8 -*- # # Copyright 2019 Assima Rakhimbekova -# Copyright 2019 Ramil Nugmanov +# Copyright 2019, 2020 Ramil Nugmanov # This file is part of CIMtools. # # CIMtools is free software; you can redistribute it and/or modify @@ -48,7 +48,12 @@ def __get_signature(self, structure): cgr = ~structure # Condence Graph of Reaction # get subgraph with atoms and their neighbors aug_center = cgr.augmented_substructure(cgr.center_atoms, deep=self.env, as_query=True) - return format(aug_center, '!n') # String for graph reaction center + # remove neighbors marks + sn = aug_center._neighbors + pn = aug_center._p_neighbors + for n in aug_center: + sn[n] = pn[n] = () + return str(aug_center) # String for graph reaction center def fit(self, X): """Fit structure-based AD. The training model memorizes the unique set of reaction signature. diff --git a/setup.py b/setup.py index ad351e8..f89458c 100644 --- a/setup.py +++ b/setup.py @@ -22,7 +22,7 @@ from wheel.bdist_wheel import bdist_wheel -version = '4.0.1' +version = '4.0.2' platform = get_platform() if platform == 'win-amd64':