molfile

https://doi.org/10.1351/goldbook.MT06973
A molfile is a table containing atom type, @C01274@ 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.
See also:
MOL file format
Source:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1147 [Terms] [Paper]
See also:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1146 [Terms] [Paper]
Citation: 'molfile' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.MT06973 RIS BibTex EndNote
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Last revised: February 24, 2014