_initAtomProperty(self,
ct)
|
|
Initialized Atom Properties.
Recording i_fep_mapping_origial_index. Current implementation of MCS has one limitation in which all of the atoms belong to MCS must be connected.
This will be a problem if we would are trying to map linker molecules
like:
R1-O-R2 ==> R1-C-R2
The workaround is to extract the attached fragment and call canvasMCS
to do another searching. The fragment atoms have different indices in
the newly extracted ct and original ct. We have to maintain the mapping.
Recording the original index is one way to solve this problem.
|