Commit Graph

21 Commits

Author SHA1 Message Date
Greg Landrum
8b7464646d er, this should have been added a while ago 2006-09-29 17:49:19 +00:00
Greg Landrum
29da37319d fixes to get things working on linux using ChemTransforms 2006-09-23 05:32:47 +00:00
Greg Landrum
7041ae233e handle the NoImplicit flag properly
update aromaticity to require unsaturation at single-atom donors
test the above two things
This is not necessarily completely stable, but all current tests pass
(once obvious changes have been made). We will just have to see where
the aromaticity changes cause trouble going forward.
2006-09-19 20:20:09 +00:00
Greg Landrum
034fb70865 handle more permissive mol file parser 2006-09-19 20:17:24 +00:00
Greg Landrum
6615ae5a01 SDMolSupplier: don't throw on errors parsing molecules. This allows the parsing of further mols to continue.
Conformer.cpp: make sure we don't ask for space for zero atoms.

Kekulize.cpp: don't complain about marked bonds if we aren't removing markers.

molopstest.cpp: bad smiles corrected in one test.exe

ROMol.cpp, RWMol.cpp: extra preconditions added (should have been there all along)

Wrap/MolOps.cpp: docs for replacesubstructs.
2006-09-18 05:21:39 +00:00
Greg Landrum
a890611a22 merge back in changes from ChemTransforms (r30:51);
the makefile for linux is still missing (I have one, I just need to retrieve it)
but otherwise this is in pretty good shape. 
err, I think so at least.
2006-09-15 16:44:38 +00:00
Santosh Putta
590c4cea9d Fix and test for Issue 1526844 2006-07-24 16:54:15 +00:00
Greg Landrum
a5d7fc550a try to get ChemTransforms checked in 2006-07-18 05:35:12 +00:00
Greg Landrum
81f341882e try to get ChemTransforms checked in 2006-07-18 05:33:58 +00:00
Greg Landrum
087132797e rename Clustering.c -> Clustering.cpp 2006-06-16 01:16:28 +00:00
Greg Landrum
3df7c30a9c if we're going to include RDBuild in setup.py, we need to adjust for the fact that the compiler will be g++, so the external stuff needs to be explicitly marked as being in C 2006-05-11 17:56:20 +00:00
Greg Landrum
8a19c38e21 - Get windows debug builds working
- Remove requirement that boost be in $RDBASE/External on windows (the BOOSTHOME environment variable is now required)
- fix dependencies

This builds on windows in debug mode now and most tests pass. There's a problem with PySVD in debug mode and for some reason the rdAlignments wrapper test fails; but these don't seem super important.

https://sourceforge.net/tracker/index.php?func=detail&aid=1485703&group_id=160139&atid=814650
2006-05-11 00:42:39 +00:00
Greg Landrum
62025a1d61 RDBuild really should be imported. 2006-05-11 00:12:55 +00:00
Greg Landrum
39d137575a fix bug 1485710
https://sourceforge.net/tracker/?func=detail&atid=814650&aid=1485710&group_id=160139
2006-05-10 15:59:53 +00:00
Greg Landrum
6f65074376 generate directories with newer doxygen 2006-05-10 13:40:26 +00:00
Greg Landrum
b87de75d56 get g++ out of the makefiles... use CXX instead 2006-05-09 23:20:26 +00:00
Greg Landrum
3c386914bd clear a typo 2006-05-08 20:23:22 +00:00
Greg Landrum
31b53a96d2 clean up some legacy cruft 2006-05-08 15:21:24 +00:00
Greg Landrum
9467ffbb61 make directory structure of python documentation a bit more rational 2006-05-08 14:27:23 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00