Get Your Atoms in Order-An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

Journal of Chemical Information and Modeling

Volumn 55, Issue 10, 2015, Pages 2111-2120

  Schneider, Nadine ^a   Sayle, Roger A ^b   Landrum, Gregory A ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

^b NextMove Software Ltd   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; MOLECULES; OPEN SOURCE SOFTWARE; PROTEINS; STEREOCHEMISTRY;

CANONICAL ORDERING; CANONICALIZATION ALGORITHMS; MORGAN ALGORITHMS; OPEN SOURCE IMPLEMENTATION; PROTEIN MOLECULES; RELAXATION ALGORITHM; SORTING ALGORITHM; UNIQUE IDENTIFIERS;

GRAPH ALGORITHMS;

MOLECULAR LIBRARY;

ALGORITHM; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; MOLECULAR LIBRARY; STEREOISOMERISM;

ALGORITHMS; MODELS, MOLECULAR; SMALL MOLECULE LIBRARIES; SOFTWARE; STEREOISOMERISM;

EID: 84945560421     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00543     Document Type: Article

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