Greg Landrum
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d7971cc40c
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Fixes #171
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2013-12-06 06:54:31 +01:00 |
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Greg Landrum
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8503b49b75
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add MolOps::get3DDistanceMat()
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2013-12-01 07:57:20 +01:00 |
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Greg Landrum
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b60b26039c
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add bondTypes and associated tests for FragmentOnBonds()
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2013-11-02 07:54:10 +01:00 |
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Greg Landrum
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05b3c95473
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add docs
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2013-10-30 05:25:38 +01:00 |
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Greg Landrum
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afb9f1ddfa
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add fragmentOnBonds() to python API
Fixes #142
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2013-10-30 04:59:29 +01:00 |
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Greg Landrum
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73657cd33f
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add to python wrapper
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2013-10-27 14:42:57 +01:00 |
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Greg Landrum
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2e1bb83ea0
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add in-place form of mergeQueryHs()
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2013-10-04 08:56:38 +02:00 |
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Greg Landrum
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6a6205cf9e
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Fixes #39
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2013-06-02 06:18:43 +02:00 |
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Greg Landrum
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5b67e9c3e0
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rename layered fingerprint2 -> pattern fingerprint
rearrange fingerprint code a bit
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2013-03-28 09:44:33 +00:00 |
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Greg Landrum
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286d414b66
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remove unused arguments for LayeredFingerprintMol
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2013-03-28 03:56:00 +00:00 |
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Sereina Riniker
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589aad4fa2
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update MolOps.cpp for older boost version
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2013-03-27 12:44:04 +00:00 |
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Greg Landrum
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c96bb8dca2
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forgot to remove a debug print
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2013-03-12 04:40:50 +00:00 |
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Greg Landrum
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d1cae9346f
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an initial version of the "atomBits" feature for RDKit fingerprints
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2013-03-12 04:39:43 +00:00 |
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Greg Landrum
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a304cbab16
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expose fragmentOnBRICS bonds to python
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2013-01-31 04:55:05 +00:00 |
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Greg Landrum
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03ef0e6f1b
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Add support for merging recursive queries on the C++ side
(contribution from Sereina Riniker)
A pure Python version of this was in the tutorial material from the RDKit UGM.
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2013-01-08 15:13:01 +00:00 |
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Greg Landrum
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57572918de
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add initial support for addRecursiveQueries to ChemTransforms.
active and tested in C++ and python, in the SWIG wrapper but untested.
still needs linux and windows builds.
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2012-12-17 09:06:02 +00:00 |
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Greg Landrum
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96760b37de
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fix and test sf.net issue 270
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2012-12-04 07:13:08 +00:00 |
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Greg Landrum
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c9e55a65bf
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add fromAtoms support for fingerprints
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2012-09-14 16:17:30 +00:00 |
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Greg Landrum
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93f6445e01
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minor cleanup to RWMol::insertMol; add combineMols to ChemTransforms
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2012-07-10 04:00:46 +00:00 |
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Greg Landrum
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d895c2108a
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the problem was actually on 32bit machines, not windows... update for that
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2012-04-12 06:28:09 +00:00 |
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Greg Landrum
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40ecb362c1
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get that working again on linux
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2012-04-12 04:46:00 +00:00 |
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Greg Landrum
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6229f639a5
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clean up some debugging printing; get the handling of the sanitization options more robust on windows; this needs testing back on mac and linux
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2012-04-12 04:23:41 +00:00 |
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Greg Landrum
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f3d06ac331
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refactor a bit to make this more logical
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2012-03-26 03:08:02 +00:00 |
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Greg Landrum
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2bb34056dd
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first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints
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2012-03-25 12:58:42 +00:00 |
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Greg Landrum
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35a01ad00c
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doc updates
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2012-02-26 18:53:19 +00:00 |
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Greg Landrum
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7ba9571e3c
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further refinements
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2012-02-26 08:47:14 +00:00 |
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Greg Landrum
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39e986b775
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updates to docs and release notes
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2012-01-07 06:53:11 +00:00 |
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Greg Landrum
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3eeb1bf30c
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initial version of a DFS-based ring finder
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2012-01-02 15:34:43 +00:00 |
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Greg Landrum
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ccbf50075b
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add another experimental version of the layered fingerprint (backup commit, this is not yet done)
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2011-12-08 06:03:03 +00:00 |
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Greg Landrum
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92533d95d5
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expose the Cleanup() function
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2011-07-11 03:03:54 +00:00 |
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Greg Landrum
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f87a54950d
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documentation update
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2011-04-02 04:58:48 +00:00 |
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Greg Landrum
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3ba11316b2
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initial pass at requiring core-dummy matches in replaceCore; remove an extra header import from MolOps.cpp
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2011-03-28 06:13:48 +00:00 |
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Greg Landrum
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d6741adc22
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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()
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2011-02-24 08:00:39 +00:00 |
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Greg Landrum
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e2521dccbc
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add murcko decomposition;
be sure pathToSubmol copies over coordinates
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2011-02-21 06:43:53 +00:00 |
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Greg Landrum
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28747ea745
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checkin some fragment and fingerprint changes. these are not yet well tested
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2011-01-14 06:24:03 +00:00 |
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Greg Landrum
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3b3d44db16
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remove exe property from source files
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2011-01-13 04:22:56 +00:00 |
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Greg Landrum
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90787f08ad
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fix a core leak
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2011-01-05 08:45:35 +00:00 |
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Greg Landrum
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7baa1769fd
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switch to having the RDKit fingerprinter default to 2 bits per path instead of 4
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2011-01-02 11:17:15 +00:00 |
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Greg Landrum
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c25a2dde0f
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improve docstrings
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2010-12-28 05:24:36 +00:00 |
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Greg Landrum
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c07c7220c7
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more tuning of the substruct fingerprint
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2010-11-22 04:12:00 +00:00 |
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Greg Landrum
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f3fbef45c5
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update copyright statements
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2010-09-26 17:04:37 +00:00 |
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Greg Landrum
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60894f6e22
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make assignRadicals visible to client code
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2010-09-20 02:09:24 +00:00 |
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Greg Landrum
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4b78f97572
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add findAllPathsOfLengthsMtoN(), corresponds to findAllSubgraphsOfLengthsMtoN()
support path-based (i.e. non-branched fingerprints)
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2010-08-21 00:20:18 +00:00 |
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Greg Landrum
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33121bd4f3
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add FindAllSubgraphsofLengthMToN
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2010-07-22 07:49:23 +00:00 |
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Greg Landrum
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7065810cfd
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- add describeQuery() method to atoms (this is primarily for debugging)
- add SetConjugation() and SetHybridization() methods for molecules.
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2010-06-23 04:14:25 +00:00 |
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Greg Landrum
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c164209877
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doc updates
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2010-04-10 01:01:57 +00:00 |
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Greg Landrum
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27bcbc105c
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rework the way version names are exposed to python to replace leading and trailing __s with a single leading _
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2010-01-27 05:01:58 +00:00 |
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Greg Landrum
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22e60f20aa
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update versioning information
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2010-01-26 05:29:25 +00:00 |
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Greg Landrum
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96adbc11ea
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remove the deprecated assign{Atom,Bond}ChiralCodes functions
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2009-08-02 15:33:08 +00:00 |
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Greg Landrum
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bd738367e3
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remove the function DaylightFingerprintMol()
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2009-07-02 04:32:36 +00:00 |
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