Batch tautomer generation with MolTPC

Journal of Computational Chemistry

Volumn 34, Issue 28, 2013, Pages 2485-2492

  Will, Thorsten ^a   Hutter, Michael C ^a   Jauch, Johann ^a   Helms, Volkhard ^a  

^a SAARLAND UNIVERSITY   (Germany)

Author keywords

conformational search space; isomers; ring chain tautomerism; solvent dependent equilibria; tautomer enumeration

Indexed keywords

CONFORMATIONAL DEGREES OF FREEDOM; CONFORMATIONAL SEARCH; ENUMERATION APPROACHES; EXPERIMENTAL INVESTIGATIONS; FREELY AVAILABLE SOFTWARE; RING-CHAIN TAUTOMERISM; SOLVENT-DEPENDENT EQUILIBRIA; TAUTOMER ENUMERATION;

ALGORITHMS; CHAINS; ISOMERS;

CONFORMATIONS;

ORGANIC COMPOUND;

ALGORITHM; ARTICLE; AUTOMATION; BIOLOGY; CHEMISTRY; COMPUTER PROGRAM; CONFORMATIONAL SEARCH SPACE; ISOMERS; METHODOLOGY; QUANTUM THEORY; RING-CHAIN TAUTOMERISM; SOLVENT-DEPENDENT EQUILIBRIA; TAUTOMER ENUMERATION;

CONFORMATIONAL SEARCH SPACE; ISOMERS; RING-CHAIN TAUTOMERISM; SOLVENT-DEPENDENT EQUILIBRIA; TAUTOMER ENUMERATION;

ALGORITHMS; AUTOMATION; COMPUTATIONAL BIOLOGY; ORGANIC CHEMICALS; QUANTUM THEORY; SOFTWARE;

EID: 84884900611     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23397     Document Type: Article

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