[OpenBabel-Devel] types.txt

2013-04-25 Thread David van der Spoel
Hi, I'm looking at types.txt and wondering whether not the internal representation of atom types (INT) should be unique? Now there are three HO, two H, three C3 etc. Cheers, -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell Molec. Biol., Uppsala University. Box 596, 75124

Re: [OpenBabel-Devel] types.txt

2013-04-25 Thread David van der Spoel
On 2013-04-25 09:45, David van der Spoel wrote: Hi, I'm looking at types.txt and wondering whether not the internal representation of atom types (INT) should be unique? Now there are three HO, two H, three C3 etc. Cheers, And is there a description of each of the types somewhere? --

Re: [OpenBabel-Devel] types.txt

2013-04-25 Thread David van der Spoel
On 2013-04-26 05:38, Geoffrey Hutchison wrote: I'm looking at types.txt and wondering whether not the internal representation of atom types (INT) should be unique? Now there are three HO, two H, three C3 etc. IIRC, the issue is that some programs have different distinctions. For example