Eisuke Kawashima
5cd27a242f
Fix typo ( #2862 )
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* Fix typo
* Reflect the comments
* Fix more typos
2019-12-31 06:43:27 +01:00
Greg Landrum
ec31bea97b
clang-tidy-7 pass ( #2408 )
2019-04-16 12:05:47 -04:00
Greg Landrum
2738c35178
Fixes #1903 ( #1971 )
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* Fixes #1903
* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
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* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Brian Kelley
71a0ae32b2
Adds replaceCore function that takes a matchVect ( #1013 )
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* Adds replaceCore function that takes a matchVect
* Fixes error reporting, adds tests
* Switches PRECONDITION to ValueError exceptions
* Fixes MatchVectType annoyance in swig. Don't know why this is necessary.
* Silences warnings
* Adds working doctests and better explanations.
2016-08-17 04:40:59 +02:00
Brian Kelley
fe7d4fefb3
Dev/chemtransforms chirality ( #1006 )
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* Adds useChirality to replaceCore, fixes atom ordering
n.b. when replaceDummies==False and labelByIndex==True
the indices used are the indices of the dummy atom,
previously they were the atoms the dummy was connected
to.
* Adds useChirality to the remaining functions in ChemTransforms
* Adds a mess o tests
* Fixes labelByIndex=false ordering for dummies
* Removes debugging statements
2016-08-09 04:41:36 +02:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
6ebbeb3bd3
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
Greg Landrum
302b84960b
improve docs;
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cleanup some compiler warnings;
add parseQueryDefText()
2014-05-03 06:45:35 +02:00
Greg Landrum
d7971cc40c
Fixes #171
2013-12-06 06:54:31 +01:00
Greg Landrum
5a340dd454
Fix a typo
2013-03-01 06:53:17 +00:00
Greg Landrum
00655e7bd6
backup commit; may not build
2013-01-29 06:28:31 +00:00
Greg Landrum
03ef0e6f1b
Add support for merging recursive queries on the C++ side
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(contribution from Sereina Riniker)
A pure Python version of this was in the tutorial material from the RDKit UGM.
2013-01-08 15:13:01 +00:00
Greg Landrum
bef74c1c81
initial support for reading query files. Python wrapper still needs to be done.
2012-12-17 10:28:35 +00:00
Greg Landrum
57572918de
add initial support for addRecursiveQueries to ChemTransforms.
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active and tested in C++ and python, in the SWIG wrapper but untested.
still needs linux and windows builds.
2012-12-17 09:06:02 +00:00
Greg Landrum
93f6445e01
minor cleanup to RWMol::insertMol; add combineMols to ChemTransforms
2012-07-10 04:00:46 +00:00
Greg Landrum
3ba11316b2
initial pass at requiring core-dummy matches in replaceCore; remove an extra header import from MolOps.cpp
2011-03-28 06:13:48 +00:00
Greg Landrum
e2521dccbc
add murcko decomposition;
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be sure pathToSubmol copies over coordinates
2011-02-21 06:43:53 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
57cd641e50
in replaceCore: support labelling dummies with the index of the corresponding atom in the core
2008-11-06 09:10:38 +00:00
Greg Landrum
3e6cb74075
cleanup and documentation changes
2007-11-14 06:09:52 +00:00
Greg Landrum
5da5c9f7a6
add support for not removing dummies out from the core
2007-10-24 16:36:17 +00:00
Greg Landrum
9fb74bee78
this is not done yet
2007-07-31 16:53:08 +00:00
Greg Landrum
bbe6387c74
doc updates
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fixed a core leak in MolCatalogEntry.cpp
2007-02-16 05:31:01 +00:00
Greg Landrum
a890611a22
merge back in changes from ChemTransforms (r30:51);
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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
