Files
rdkit/Code/GraphMol/QueryOps.cpp
Greg Landrum 57be4a92ef This is a fix for sf.net issue 1968930:
http://sourceforge.net/tracker/index.php?func=detail&aid=1968930&group_id=160139&atid=814650

In order to fix the problem, the value of the query function for atomMass queries
is being multiplied by a constant factor (currently 1000) before converting
to an int. This allows distinguishing between things like [CH4] (where the
C has mass 12.011) and [12CH4] (where the C has mass 12.000).
2008-08-13 04:56:48 +00:00

8.8 KiB
Executable File