OEAddMolsΒΆ

bool OEAddMols(OEMolBase &src, const OEMolBase &dst,
               OEAtomBase **amap=(OEAtomBase **) 0,
               OEBondBase **bmap=(OEBondBase **) 0)
bool OEAddMols(OEMolBase &src, const OEMolBase &dst, const char *delim,
               OEAtomBase **amap=(OEAtomBase **) 0,
               OEBondBase **bmap=(OEBondBase **) 0)

Adds the one molecule to another molecule.

dst
The destination molecule.
src
The molecule that will be added to the destination molecule.
delim
The delimiter used to concatenate the title of the two molecules. The empty string (e.g. "") is a valid argument, and causes a direct concatenation of the two titles. If (char *)0 is passed as the argument, no concatenation of titles occurs. If not specified _ character will be used as to concatenate the titles together.
amap

This parameter can be used to obtain mappings between the atoms in the original src molecule and the newly created atoms in the dst molecule. It is assumed that argument passed to amap is array of atom pointers of at least src.GetMaxAtomIdx() in size.

The newly created atom corresponding to a source atom can be obtained by atom index lookup into the amap array.

bmap

This parameter can be used to obtain mappings between the bonds in the original src molecule and the newly created bonds in the dst molecule. It is assumed that argument passed to bmap is array of bond pointers of at least src.GetMaxBondIdx() in size.

The newly created atom corresponding to a source atom can be obtained by atom index lookup into the bmap array.

Note

OEAddMols will not generate bonds between the molecules added.

See also