rdkit/External/AvalonTools at ec400a896d4a6835eba17d7dd20c8c0838e4ea3b - rdkit - Gitea: Git with a cup of tea

pub_soft/rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00

Files

History

Paolo Tosco ec400a896d - improved curl workaround

2016-02-23 09:21:11 +00:00

..

part of fixing #336 (when conformers are present, pass them through unmodified to the avalon toolkit)

2014-10-02 05:39:41 +02:00

verify that the ROMol form works too

2015-01-19 23:17:18 +01:00

AvalonToolkit_1.2_patch.txt

- added the patch for AvalonTools 1.2

2016-02-21 21:56:00 +00:00

AvalonTools.cpp

Fixes #671

2015-11-14 08:57:25 +01:00

AvalonTools.h

initial version of #408 ; more testing and addition to the wrappers needed

2015-01-19 23:16:47 +01:00

CMakeLists.txt

- improved curl workaround

2016-02-23 09:21:11 +00:00

download-avalontoolkit.sh

- now download-avalontoolkit.sh also patches the AvalonTools sources automatically

2016-02-22 22:55:44 +00:00

README

- updated the AvalonTools README

2016-02-21 21:44:16 +00:00

test1.cpp

- modified AvalonTools test which failed to run under Windows

2016-02-21 21:48:34 +00:00

test_list.py

initial addition of avalontoolkit support

2011-12-23 06:17:39 +00:00

README

To use the Avalon Toolkit support in the RDKit, first download a copy of the
source from:
http://sourceforge.net/projects/avalontoolkit/files/AvalonToolkit_1.1_beta/AvalonToolkit_1.1_beta.source.tar/download

Note that the version number is important.

Extract the tar file in $RDBASE/External/AvalonTools; the source required by the RDKit is in
the SourceDistribution directory.

cd to $RDBASE/External/AvalonTools and apply AvalonToolkit_1.1_beta_patch.txt:

$ patch -p0 < AvalonToolkit_1.1_beta_patch.txt