Paolo Tosco
f43677b978
- fixed a problem with thiocarboxylates/thiolates not being perceived
...
as conjugated like their oxygen analogs
- fixed an issue with large numbers of resonance structures exceeding
the unsigned int allowance
- implemented the uniquify feature properly
- uniquify now defaults to false when using the ResonanceMolSupplier-
enabled SubstructMatch() version
- the concept of 'laziness' is now clearer
- TODO:
* remove some debugging info
* move classes from .h to .cpp
* SWIG wrappers
* improve resonance structure sorting for degenerate resonance
structures
I will do all of the above ASAP
2015-10-21 20:06:53 +01:00
Paolo Tosco
eaa187b03d
- added ResonanceMolSupplier
...
- added overloaded SubstructMatch() version supporting ResonanceMolSupplier
- added relevant Python wrappers
- added C++/Python tests
2015-10-04 23:21:28 +01:00
Greg Landrum
4b8caf2ceb
Fixes #409
2015-01-10 07:21:55 +01:00
Greg Landrum
34ab68ca2a
introduce QueryBond::QueryMatch, as with QueryAtoms;
...
all tests passing;
performance tests still needed
2014-05-07 05:29:25 +02:00
Greg Landrum
4a14a52674
Fixes #153
2013-11-15 06:47:18 +01:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
4db8233db6
sync with trunk
2010-09-10 05:12:41 +00:00
Greg Landrum
052ec66542
cleanups:
...
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
0ce95829a5
cleanup deprecated args
2010-08-21 00:16:55 +00:00
Greg Landrum
f42f479d28
enabling infrastructure for making repeated recursive
...
smarts queries run faster (like vector bindings). Though there is an addition to the smarts parser
exposed here, I do not recommend using it in client code.
2010-06-03 10:02:15 +00:00
Greg Landrum
ec2c2042e8
remove the vflib usage code from Substruct area
2010-04-19 07:45:22 +00:00
Greg Landrum
30fe77b609
initial commit: passes all tests and seems to be faster than the original code
2009-02-09 16:19:31 +00:00
Greg Landrum
e450f5beeb
doc updates and some minor formatting changes
2007-10-24 16:37:37 +00:00
Greg Landrum
7cfa8cde0b
another substruct caching try
2007-09-23 06:56:13 +00:00
Greg Landrum
d5ffea669d
add support for chirality in substructure searches;
...
this only is going to work in cases where CIP codes have been (i.e. can be)
assigned to atoms.
2006-11-03 06:35:14 +00:00
Greg Landrum
88d596abca
get the AR_MOLGRAPH caching write with substructs; the current implementation introduces a core leak, so it is disabled by default
2006-10-19 05:24:05 +00:00
Greg Landrum
a5d7fc550a
try to get ChemTransforms checked in
2006-07-18 05:35:12 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
