Brian Kelley
ef45bf51e4
Silences more boost/numpy warnings
2015-10-18 16:39:04 -04:00
Greg Landrum
46fbc78027
doc update
2015-09-21 16:40:23 +02:00
Greg Landrum
6be8acdaf7
calculate numSpiro and numBridgehead in C++
2015-09-21 13:48:33 +02:00
Greg Landrum
1bd352f2a1
Fixes #453
2015-03-14 10:13:28 +01:00
Greg Landrum
b9a78bb607
Fixes #351
2014-10-14 01:20:42 +02:00
Greg Landrum
40d19aad14
Fixes #251
2014-04-21 06:28:39 +02:00
Sereina Riniker
a0aece7204
option useCounts for Morgan fingerprints updated
2014-03-28 08:58:21 +01:00
Sereina Riniker
cc75d0d20d
new option useCounts for Morgan fingerprints
2014-03-27 17:36:39 +01:00
Greg Landrum
708662852a
backup commit
2014-02-12 11:32:09 +01:00
Toby Wright
40d4295a38
Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges
2014-01-29 11:43:33 +00:00
Greg Landrum
52098ca91b
remove USR and USRCAT implementation
2013-10-06 07:12:24 +02:00
Sereina Riniker
c89c624774
USR and USRCAT updated
2013-08-28 09:18:54 +02:00
Sereina Riniker
f7d03bfa01
implementation of USRCAT descriptor added
2013-08-22 14:56:00 +02:00
Sereina Riniker
c7160688c4
c++ implementation of USR descriptor updated
2013-08-21 17:57:15 +02:00
Sereina Riniker
cfeab84e14
c++ implementation of USR descriptor added
2013-08-21 16:06:40 +02:00
Greg Landrum
32d2fc0494
Fixes #43
2013-06-03 21:04:49 +02:00
Greg Landrum
1bda01294c
support getting atom contributions to hkAlpha; support chiral flags for torsions and atom pair fingerprints
2013-04-07 23:40:17 +00:00
Greg Landrum
43de26bc12
basic test for the MQN descriptors
2013-02-23 17:17:56 +00:00
Greg Landrum
a39400242d
add some ring count descriptors
2013-02-15 06:21:08 +00:00
Greg Landrum
f482bf63b3
add MACCS fingerprints to python wrapper
2013-02-09 16:12:04 +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
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
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
11c42cf1b2
fix an oversight: add getHashedMorganFingerprint
2012-07-02 07:03:55 +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
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
60c03f3725
fix and test sf.net issue 3441641
2011-11-24 03:37:22 +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
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
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
456e68456b
move PSA into C++
2011-03-12 07:00:48 +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
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
ff7d14f692
include ring-membership by default in the morgan fps
2010-09-15 05:59:27 +00:00
Greg Landrum
514b59e12f
remove duped function
2010-09-07 05:02:37 +00:00
Greg Landrum
6e31713dd9
correct handling of chirality and make it optional (now by default disabled);
...
allow bond order to be ignored
2010-09-04 05:54:27 +00:00
Greg Landrum
a25f17a45c
add fcfp-like invariants for the morgan fingerprinter
2010-09-02 06:00:17 +00:00
Greg Landrum
04dc23247e
add additional forms of the morgan, atom-pair, and topological torsion fps
2010-07-02 04:17:21 +00:00
Greg Landrum
7d690ef390
add a bit more morgan functionality
2010-06-21 04:29:28 +00:00
Greg Landrum
7d5a9f75ff
move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory
2010-06-20 06:15:37 +00:00
