Hi, Jmol does some pretty complex tasks, I think :)
However, there is an implementation of the CIP rules in the CDK (chemistry development kit), which can also read mol files. For example: http://github.com/cdk/cdk/blob/master/src/test/org/openscience/cdk/geometry/cip/CIPSMILESTest.java gilleain On 7/28/11, Richard Ball <[email protected]> wrote: > I know that assigning R and S to 3D molecules is too complex a task for Jmol > but I wondered what programs are available for doing this. The .mol file > format has the ability to describe both 3D coordinates as well as bonding so > is there a program that can read a structure in that format and assign the > stereocenters? > > Platon will do some but it isn't a general solution since the bonding isn't > explicit and the assignment rules are not fully implemented (IOW it makes > mistakes). > > I have the luxury of having access to non-commercial proprietary software to > do this but is there something more generally available, either free or not > too costly, I could recommend to others? > > Rich > > ------------------------------------------------------------------------------ > Got Input? Slashdot Needs You. > Take our quick survey online. Come on, we don't ask for help often. > Plus, you'll get a chance to win $100 to spend on ThinkGeek. > http://p.sf.net/sfu/slashdot-survey > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > ------------------------------------------------------------------------------ Got Input? Slashdot Needs You. Take our quick survey online. Come on, we don't ask for help often. Plus, you'll get a chance to win $100 to spend on ThinkGeek. http://p.sf.net/sfu/slashdot-survey _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
