Greg Landrum
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6c71f9e25f
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Fixes #56
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2013-06-22 06:01:55 -04:00 |
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Greg Landrum
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f228fc6fb3
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further improvements to isotopes in molecular formulas
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2012-08-21 13:33:12 +00:00 |
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Greg Landrum
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3a3b582d28
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clean up + add support for D and T in molecular formula
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2012-07-27 06:16:45 +00:00 |
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Greg Landrum
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94bde5acc9
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fix exact mass calculation
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2012-06-21 02:22:14 +00:00 |
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Greg Landrum
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37c342046a
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add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java
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2011-04-18 10:11:09 +00:00 |
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Greg Landrum
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4325789d25
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move lipinski descriptors to C++.
rename CalcCrippenDescriptors -> calcCrippenDescriptors
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2011-03-14 10:24:42 +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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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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5cc9d6ddeb
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fixes and tests for two isotope-related problems:
1) issue 3073163
2) incorrect calculation of AMW with isotopes present
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2010-09-22 13:26:30 +00:00 |
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Greg Landrum
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c92356a34b
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include all Hs, not just implicit ones in the molwt
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2008-05-30 14:54:44 +00:00 |
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Greg Landrum
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abd1071ffb
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fix sf.net issue 1950302: typos in crippen parameter file
This required some changes to the "expected results" files.
Hopefully I got everything
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2008-05-06 05:58:43 +00:00 |
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Greg Landrum
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3e6cb74075
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cleanup and documentation changes
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2007-11-14 06:09:52 +00:00 |
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Greg Landrum
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5d03333c22
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setup svn keywords (should have done this before import... grn)
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2006-05-06 22:54:39 +00:00 |
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Greg Landrum
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75a79b6327
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initial import
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2006-05-06 22:20:08 +00:00 |
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