standards > model/format > DOI:10.25504/FAIRsharing.hxvt6c


ready MDL molfile Format


General Information
An MDL Molfile is a file format for holding information about the atoms, bonds, connectivity and coordinates of a molecule. Each molfile describes a single molecular structure which can contain disjoint fragments. The V3000 molfile and V3000 rxnfile formats are the latest versions of the specification. V3000 is a superset of V2000 in a different format. A connection table (Ctab) contains information describing the structural relationships and properties of a collection of atoms. While still commonly called a molfile, the specification has changed ownership as the companies who first created and then owned the specification changed. MDL Information Systems (MDL) originally developed the format, which is currently owned by Dassault Systemes. Please note that a public, official homepage cannot be found, and therefore an alternative location has been provided.

Homepage http://c4.cabrillo.edu/404/ctfile.pdf

Countries that developed this resource United States

Created in 1992

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How to cite this record FAIRsharing.org: MDL molfile Format; MDL molfile Format; DOI: https://doi.org/10.25504/FAIRsharing.hxvt6c; Last edited: April 15, 2021, 3:19 p.m.; Last accessed: Jun 19 2021 3:29 a.m.


Record updated: April 12, 2021, 1:10 p.m. by The FAIRsharing Team.

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Description of several chemical-structure file formats used by computer-programs developed at Molecular Design Limited

Dalby A, Nourse JG, Hounshell WD, Gushurst Aki, Grier DL, Leland BA, Laufer J
Journal of Chemical Information and Computer Sciences 1992

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