[Jmol-users] PubChem Load

2017-07-11 Thread Otis Rothenberger
Bob, Tom Newton noticed that the PubChem sdf for :menthol is a multi molfile record. The sdf opens with a single molfile visible, but 3 other molfiles (all sightly different) appear in the data appendix of the sdf. They are loaded into Jmol also. I’m assuming this is all by design and part of

Re: [Jmol-users] PubChem Load

2017-07-11 Thread Angel Herráez
Dear Otis I have seen several files from PubChem that come with more than one structure, using load :whatever So that is the norm rather than the exception. It's easy to browse them if you load into the Jmol application and use the arrow buttons in the toollbar. Sometimes, the 2nd or 3rd is

Re: [Jmol-users] PubChem Load

2017-07-11 Thread Robert Hanson
There are several possible reasons for this: charge states, resonance structures, etc. Possibly even different depositions, I'm not sure. ​ -- Check out the vibrant tech community on one of the world's most engaging tech