Package Details: rdkit 2024_03_1-1

Git Clone URL: https://aur.archlinux.org/rdkit.git (read-only, click to copy)
Package Base: rdkit
Description: RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python.
Upstream URL: http://rdkit.org/
Keywords: chemistry modeling science
Licenses: BSD
Conflicts: rdkit-git, rdkit-python2
Provides: rdkit
Submitter: None
Maintainer: hseara (vedranmiletic)
Last Packager: vedranmiletic
Votes: 7
Popularity: 0.000000
First Submitted: 2011-03-26 18:34 (UTC)
Last Updated: 2024-04-08 05:02 (UTC)

Latest Comments

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samoturk commented on 2016-02-01 13:13 (UTC) (edited on 2016-02-01 13:45 (UTC) by samoturk)

Weird inchi support works fine for me.. But you are right should be with src. I will rebuild rdkit and rdkit-git packages today and report back. UPDATE: rdkit and rdkit-git compile and have working inchi support. Though there some boost related bugs: https://github.com/rdkit/rdkit/issues/738 and an issue with Jupyter: https://github.com/rdkit/rdkit/issues/666

davvelsan commented on 2016-01-27 11:45 (UTC) (edited on 2016-01-27 15:17 (UTC) by davvelsan)

Just tried and it does not seem to work yet. Looking at the PKGBUILD, I believe the cause may be this command: cp INCHI-1-API/INCHI_API/inchi_dll/* ${pkgname}-Release_${pkgver}/External/INCHI-API/ which according to the github docs (https://github.com/rdkit/rdkit/tree/master/External/INCHI-API) should be: cp INCHI-1-API/INCHI_API/inchi_dll/* ${pkgname}-Release_${pkgver}/External/INCHI-API/src I'll try modifying the build later when I get the chance, see if that works. Alternatively, it seems we can now use the included script "$ bash download-inchi.sh" to do this for us prior to compilation. However, I rather prefer the manual solution that you used as well. ------------ EDIT Yep, that seems to be it. I had to create the src/ dir as well, though, since it wasn't there like the docs say. Now I am having a different problem, which I believe might be related to the 1.6.x version of lib-boost. I'm leaving it here for future reference, but this is something to be reported elsewhere I'm afraid. "No to_python (by-value) converter found for C++ type: boost::shared_ptr<RDKit::ROMol>" Thanks for your efforts to add InChi support, hopefully I'll get it to work eventually.

samoturk commented on 2016-01-07 13:06 (UTC)

I added InChi support.

davvelsan commented on 2016-01-04 14:09 (UTC) (edited on 2016-01-04 14:11 (UTC) by davvelsan)

Any chance to compile this with InChI support? From the install page (http://www.rdkit.org/docs/Install.html): "If you would like to install the RDKit InChI support (first available in the Q2 2011 release), follow the instructions in $RDBASE/External/INCHI-API to get a copy of the InChI source and put it in the appropriate place." More info here: https://github.com/rdkit/rdkit/tree/master/External/INCHI-API

samoturk commented on 2014-11-04 14:28 (UTC)

PKGBUILD for python 2.7: https://gist.github.com/samoturk/32e36597f0b4aac51ba0 and for python 3.4: https://gist.github.com/samoturk/4af7b0695c9b9bb937bc

samoturk commented on 2013-09-25 08:44 (UTC)

In order to compile RDKit version 2013_06_1 you need to downgrade bison to 2.7 (you can use AUR packge bison27). PS: python2-numpy should be added as a dependency.

petecan commented on 2013-05-11 05:37 (UTC)

It has been a while this was not updated. Just changing the version and updating the MD5 works for the latest rdkit (2013_03_2).

<deleted-account> commented on 2011-11-03 15:17 (UTC)

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