Greg Landrum fe5f29d0e3 Fix and test Issue 1749494 "Descriptor code not properly handling unrecognized atoms" ...

https://sourceforge.net/tracker/index.php?func=detail&aid=1749494&group_id=160139&atid=814650

One of the lipinski regression values has been updated and a comment was added to Lipinski.py dealing with the handling of deuteriums and rotatable bond counts.

2007-07-07 07:50:14 +00:00

..

Chem

Fix and test Issue 1749494 "Descriptor code not properly handling unrecognized atoms"

2007-07-07 07:50:14 +00:00

ClientCookie

initial import

2006-05-06 22:20:08 +00:00

DataManip

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

DataStructs

optimize the dice metric

2007-07-03 04:23:25 +00:00

Dbase

get sqlite working on machines that also have pgsql

2007-05-12 05:36:34 +00:00

DistanceGeometry

initial import

2006-05-06 22:20:08 +00:00

Excel

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

ForceField

initial import

2006-05-06 22:20:08 +00:00

Geometry

initial import

2006-05-06 22:20:08 +00:00

Logger

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

mixins

initial import

2006-05-06 22:20:08 +00:00

ML

Minor efficiency/clarity change and a test for another edge case.

2007-06-26 04:27:36 +00:00

Numerics

initial import

2006-05-06 22:20:08 +00:00

PySVD

initial import

2006-05-06 22:20:08 +00:00

qtGui

sync with repos r5237

2006-06-13 21:41:36 +00:00

RDToDo

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

Reports

initial import

2006-05-06 22:20:08 +00:00

SimDivFilters

minor design change

2006-09-22 03:39:10 +00:00

sping

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

utils

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

VLib

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

WebUtils

initial import

2006-05-06 22:20:08 +00:00

ClientForm.py

initial import

2006-05-06 22:20:08 +00:00

RDBuild.py

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

RDConfig.py

get sqlite working on machines that also have pgsql

2007-05-12 05:36:34 +00:00

RDLogger.py

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

RDRandom.py

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

TestRunner.py

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00