MolecularGraph.jl

MolecularGraph.jl Files

Graph-based molecule modeling toolkit for cheminformatics

This is an exact mirror of the MolecularGraph.jl project, hosted at https://github.com/mojaie/MolecularGraph.jl. SourceForge is not affiliated with MolecularGraph.jl. For more information, see the SourceForge Open Source Mirror Directory.

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Name	Modified	Size	InfoDownloads / Week
Parent folder
README.md	2025-06-24	563 Bytes	0
v0.20.1 source code.tar.gz	2025-06-24	1.5 MB	0
v0.20.1 source code.zip	2025-06-24	1.6 MB	0
Totals: 3 Items		3.1 MB	0

MolecularGraph v0.20.1

Diff since v0.20.0

The shortest path algorithm used inside sssr was specialized for typical molecular graph tasks and get more efficient.
Implemented Base.copy for MolGraph and MolProperty types (#131). Similar to copy(graph::SimpleGraph), this returns a deepcopy in effect, but far faster than deepcopy.
Fixed RDKit fingerprint options and added some method aliases.
MolProperty types are no longer mutable.
Fixed sdfilereader (#135)

Source: README.md, updated 2025-06-24

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