Hi,
I have completed a few parts of the substructure() command.
It can be used in select or restrict commands to select atoms matching a
pattern.
restrict not substructure("O")
will hide H20 molecules.
The new version is under CVS, so you'll have to compile it.
It's syntax:
substrcture("<SMILES string>")
A description of SMILES syntax is available at :
http://www.daylight.com/smiles/
The following limitations are still present :
- atomic mass can be specified but is not used in the pattern matching
algorithm.
- chirality and directional bonds ('/', '\') can be specified but are not
used in the pattern matching algorithm. Directonial bonds are considered as
single bonds.
- sp2 hibridization is not done (atom symbols in lower case)
If anyone wants to try it and send some comments, I would appreciate :)
Nicolas
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