From ee31ec96bedd149f81e4d2bc2b44066c3bcc5204 Mon Sep 17 00:00:00 2001 From: Eisuke Kawashima Date: Thu, 4 Feb 2021 18:03:21 +0900 Subject: [PATCH] =?UTF-8?q?Replace=20=E2=88=92=20(U+2212,=20MINUS=20SIGN)?= =?UTF-8?q?=20with=20--=20(#3777)?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Fix #3738 --- Code/GraphMol/CIPLabeler/CIPLabeler.h | 2 +- Code/GraphMol/CIPLabeler/Wrap/rdCIPLabeler.cpp | 2 +- Docs/Book/RDKit_Book.rst | 2 +- Docs/Code/CIPLabeling.md | 4 ++-- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/Code/GraphMol/CIPLabeler/CIPLabeler.h b/Code/GraphMol/CIPLabeler/CIPLabeler.h index fa0c343c6..28478786d 100644 --- a/Code/GraphMol/CIPLabeler/CIPLabeler.h +++ b/Code/GraphMol/CIPLabeler/CIPLabeler.h @@ -29,7 +29,7 @@ namespace CIPLabeler { * described in: * * Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, A., - * Redkin, D. Algorithmic Analysis of Cahn−Ingold−Prelog Rules of + * Redkin, D. Algorithmic Analysis of Cahn--Ingold--Prelog Rules of * Stereochemistry: Proposals for Revised Rules and a Guide for Machine * Implementation. J. Chem. Inf. Model. 2018, 58, 1755-1765. * diff --git a/Code/GraphMol/CIPLabeler/Wrap/rdCIPLabeler.cpp b/Code/GraphMol/CIPLabeler/Wrap/rdCIPLabeler.cpp index 05d51e898..01835b108 100644 --- a/Code/GraphMol/CIPLabeler/Wrap/rdCIPLabeler.cpp +++ b/Code/GraphMol/CIPLabeler/Wrap/rdCIPLabeler.cpp @@ -42,7 +42,7 @@ BOOST_PYTHON_MODULE(rdCIPLabeler) { "of https://github.com/SiMolecule/centres, which was originally " "written by John Mayfield. The original algorithm is described in:\n\n" "Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, " - "A., Redkin, D.\nAlgorithmic Analysis of Cahn−Ingold−Prelog Rules of " + "A., Redkin, D.\nAlgorithmic Analysis of Cahn--Ingold--Prelog Rules of " "Stereochemistry:\nProposals for Revised Rules and a Guide for Machine " "Implementation.\nJ. Chem. Inf. Model. 2018, 58, 1755-1765.\n"; diff --git a/Docs/Book/RDKit_Book.rst b/Docs/Book/RDKit_Book.rst index 4591bf8dd..7a0e38e8f 100644 --- a/Docs/Book/RDKit_Book.rst +++ b/Docs/Book/RDKit_Book.rst @@ -1735,7 +1735,7 @@ type definitions. .. [#morganFP] http://pubs.acs.org/doi/abs/10.1021/ci100050t .. [#gobbiFeats] https://doi.org/10.1002/(SICI)1097-0290(199824)61:1%3C47::AID-BIT9%3E3.0.CO;2-Z .. [#labutecip] Labute, P. "An Efficient Algorithm for the Determination of Topological RS Chirality" Journal of the Chemical Computing Group (1996) -.. [#newcip] Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, A., Redkin, D. "Algorithmic Analysis of Cahn−Ingold−Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation." J. Chem. Inf. Model. 2018, 58, 1755-1765. +.. [#newcip] Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, A., Redkin, D. "Algorithmic Analysis of Cahn--Ingold--Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation." J. Chem. Inf. Model. 2018, 58, 1755-1765. .. [#nadinecanon] Schneider, N., Sayle, R. A. & Landrum, G. A. Get Your Atoms in Order-An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. J. Chem. Inf. Model. 2015, 55, 2111-2120. .. [#eitherend] It's ok to have two identically ranked atoms on the two ends of the bond, but having two identically ranked atoms on the same end indicates that it's not a potential stereobond. diff --git a/Docs/Code/CIPLabeling.md b/Docs/Code/CIPLabeling.md index 08c48f0f7..864eb1a6e 100644 --- a/Docs/Code/CIPLabeling.md +++ b/Docs/Code/CIPLabeling.md @@ -5,7 +5,7 @@ originally written by John Mayfield in Java. The original algorithm was described in: Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, A., -Redkin, D. Algorithmic Analysis of Cahn−Ingold−Prelog Rules of +Redkin, D. Algorithmic Analysis of Cahn--Ingold--Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation. J. Chem. Inf. Model. 2018, 58, 1755-1765. @@ -16,7 +16,7 @@ The main function is C++ RDKit:: CIPLabeler::assignCIPLabels()/ Python: rdkit.Chem.rdCIPLabeler.AssignCIPLabels(). `assignCIPLabels()` calculates E/Z bond stereochemistry, R/S tetrahedral -chirality, and r/s pseudochirality according to the Cahn−Ingold−Prelog rules. +chirality, and r/s pseudochirality according to the Cahn--Ingold--Prelog rules. Each is stored in the _CIPCode property - including for bonds. assignCIPLabels() relies on the caller to mark potential stereocenters.