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molfile

A molfile is a table containing atom type, connectivity and a more or less arbitrary 2D or 3D information about a molecule. Well-known file formats include the MOLfile used by MDL Information Systems Inc. (e.g., in the database MACCS), the MOL2 file used by Tripos Associates (e.g., in the modeling package SYBYL), or the CSSR format.
Source:
PAC, 1997, 69, 1137 (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1147
See also: MOL file format
PAC, 1997, 69, 1137 (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1146
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IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. https://doi.org/10.1351/goldbook.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term: https://doi.org/10.1351/goldbook.MT06973.
Original PDF version: http://www.iupac.org/goldbook/MT06973.pdf. The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.
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