Dear Jmol-developers, I have just checked out the latest Jmol this morning and tested the support of Tripos *mol2-files.
It's all fine, the only thing I could not manage to access to was the atom name specified in column2 of the mol2-file. e.g:S1, O2, O4, O44 in @<TRIPOS>ATOM 1 S1 -0.0172 1.4168 0.0098 S.o2 2 O2 0.0021 -0.0041 0.0020 O.2 3 O3 1.1303 2.2549 0.0034 O.2 4 O44 -0.8350 1.8259 -1.2068 O.3 It's not really a problem, I can get around it by having my own reference between order of atoms and atom name and use that in Jmol-scripting (with MDL-file like syntax), but just to make sure I am not overlooking anything - or that there is already some change in the way. Ideally, the atom name would be put into the same sort of field as PDB-atom names are. Thanks for your help, Maria ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
