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Commit Graph

117 Commits

Author SHA1 Message Date
Greg Landrum
f482bf63b3 add MACCS fingerprints to python wrapper 2013-02-09 16:12:04 +00:00
Greg Landrum
c595c29cb2 add missing headers for "make install" 
fixes github issue 2
 2013-02-05 04:57:59 +00:00
Greg Landrum
d24cb67f54 remove usage of list.is_none(), which is not supported in older boost versions 2013-01-17 10:26:44 +00:00
Greg Landrum
225cc285fa add support for getting crippen atom type information more easily 2013-01-16 12:51:56 +00:00
Greg Landrum
e599ceca3c typo fix 2013-01-10 03:42:23 +00:00
Greg Landrum
14314b01ad add cmake configure variable to make multi-threaded stuff optional 2012-12-17 04:07:20 +00:00
Greg Landrum
e011d14fb1 add the kappa descriptors 2012-10-28 17:00:29 +00:00
Greg Landrum
b3268d197f versions for the new connectivity descriptors; replace the python version of chi descriptors with the C++ version 2012-10-27 16:10:17 +00:00
Greg Landrum
fdccec7216 initial pass at c++ implementation of some connectivity descriptors 2012-10-27 15:24:35 +00:00
Greg Landrum
f8c1999207 update build system to work with boost v1.51 2012-10-26 03:48:04 +00:00
Greg Landrum
d849303dfc more with sf.net issue 242 2012-09-25 19:27:32 +00:00
Greg Landrum
df7d6e7315 another improvement connected to sf.net issue 252 2012-09-23 16:03:23 +00:00
Greg Landrum
ceb35a7d34 fix and test sf.net issue 252 2012-09-21 08:56:31 +00:00
Greg Landrum
6f9de0cff6 add some mol formula tests 2012-08-24 11:36:51 +00:00
Greg Landrum
f228fc6fb3 further improvements to isotopes in molecular formulas 2012-08-21 13:33:12 +00:00
Greg Landrum
0a14825c5b fix a typo 2012-07-27 06:36:01 +00:00
Greg Landrum
3a3b582d28 clean up + add support for D and T in molecular formula 2012-07-27 06:16:45 +00:00
Greg Landrum
11c42cf1b2 fix an oversight: add getHashedMorganFingerprint 2012-07-02 07:03:55 +00:00
Greg Landrum
028d6fd08e add some more isotopic mass testing 2012-06-21 02:46:26 +00:00
Greg Landrum
94bde5acc9 fix exact mass calculation 2012-06-21 02:22:14 +00:00
Greg Landrum
e7d25d7973 tests passing except reactions 2012-04-21 04:40:55 +00:00
Greg Landrum
f3d06ac331 refactor a bit to make this more logical 2012-03-26 03:08:02 +00:00
Greg Landrum
2bb34056dd first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints 2012-03-25 12:58:42 +00:00
Greg Landrum
f59e7b52a3 fix a dumb typo 2012-03-12 07:07:55 +00:00
Greg Landrum
ac579f50e2 cleanup and documentation 2012-02-26 05:57:24 +00:00
Greg Landrum
d00ee0825d another update 2012-02-25 16:27:54 +00:00
Greg Landrum
a9e2447b28 another checkpoint; this seems to be working for the lipinksi and crippen descriptors 2012-02-25 05:38:09 +00:00
Greg Landrum
479bacecb3 initial pass here; note that this is really note done and that some files are temporary 2012-02-25 03:54:19 +00:00
Greg Landrum
a99ad44859 clean up some compiler warnings 2011-12-31 15:58:57 +00:00
Greg Landrum
c0f07b6f10 change the semantics of the count-simulation in atom pair and topological torsion fps 2011-12-18 14:19:15 +00:00
Greg Landrum
6b78d8484a add an amide bond count calculator; add molecular formula calculator; add alternate method for converting torsion and atom-pair fps to bit vects 2011-12-16 04:17:28 +00:00
Greg Landrum
71b058ddce add amide bond test 2011-12-04 05:29:35 +00:00
Greg Landrum
60c03f3725 fix and test sf.net issue 3441641 2011-11-24 03:37:22 +00:00
Greg Landrum
95edea7d09 fix and test issue 3433771 2011-11-05 05:51:27 +00:00
Greg Landrum
ed133927ec fix and test issue 3415534 2011-09-30 03:23:30 +00:00
Greg Landrum
dac565e485 add the ability to ignore atoms in the TT and AP fingerprints 2011-06-15 03:20:10 +00:00
Greg Landrum
c9161554b9 clean up some compiler warnings from clang 2011-05-26 02:36:23 +00:00
Greg Landrum
37c342046a add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java 2011-04-18 10:11:09 +00:00
Greg Landrum
38f0e7ccbc update a couple build files 2011-03-28 11:08:04 +00:00
Greg Landrum
6fa65fbc68 move the _VSA descriptors into C++ 2011-03-21 05:02:12 +00:00
Greg Landrum
498eb1ef63 back out some of the changes from rev1663. 
we are no longer templating the descriptor functions and have moved the calculation
of the pattern matchers into statics inside the functions themselves.
This solves a crashing problem with the cartridge on the mac.
 2011-03-16 04:39:07 +00:00
Greg Landrum
aca2fc18f8 move the lipinski defns into the header file 2011-03-15 07:51:35 +00:00
Greg Landrum
4325789d25 move lipinski descriptors to C++. 
rename CalcCrippenDescriptors -> calcCrippenDescriptors
 2011-03-14 10:24:42 +00:00
Greg Landrum
cb419d71ff additional TPSA testing 2011-03-13 05:30:10 +00:00
Greg Landrum
456e68456b move PSA into C++ 2011-03-12 07:00:48 +00:00
Greg Landrum
d6741adc22 make some types more explicit in MolOps.h (easier SWIG wrapping) 
support finding non-specfied chiral centers
remove vestigial GetFragmentSmiles() function
additional flexibility in AllChem.TransformMol()
 2011-02-24 08:00:39 +00:00
Greg Landrum
28747ea745 checkin some fragment and fingerprint changes. these are not yet well tested 2011-01-14 06:24:03 +00:00
Greg Landrum
8b62f880d0 make getting the fcfp-like descriptors from python easier 2010-12-15 05:19:47 +00:00
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00