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Molfile definition
Ulrich Schatzschneider edited this page Jan 12, 2023
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The molfile format is now owned by BIOVIA which is a wholly owned subsidary of French Dassault Systèmes. BIOVIA offers a whole range of products which are listed here.
The documentation and its location have changed frequently over the last couple of years and although the format itself is kind of public, it is still part of a proprietary product and therefore can be changed by BIOVA at will (and there is also no repository or even a contact person).
The most recent versions seem to be these (location as of 12/01/2023):
- BIOVIA CTFile formats technical report 2020
- BIOVIA Chemical representation guide 2017 (there is also a newer version from 2020 of this document but it is not freely available)
A very old paper on the v2000 molfile format is published here:
- A. Dalby, J.G. Nourse, W.D. Hounshell, A.K. Gushurst, D.L. Grier, B.A. Leland et al., Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited, J. Chem. Inf. Comp. Sci. 1992, 32, 244-255, doi:10.1021/ci00007a012.