Re: [Open Babel] mol2 writer adds residue number to residue name

2014-07-29 Thread Dimitri Maziuk
On 07/29/2014 02:10 PM, Geoffrey Hutchison wrote: > Sorry, I missed your patch. It looks great, although I wonder if > there should be some logic to look for a number at the end of the residue name. If present, the default would be not to number? > > Thoughts? FYI: PDB ligand expo can have 1K res

Re: [Open Babel] mol2 writer adds residue number to residue name

2014-07-29 Thread Geoffrey Hutchison
Sorry, I missed your patch. It looks great, although I wonder if there should be some logic to look for a number at the end of the residue name. If present, the default would be not to number? Thoughts? Thanks, -Geoff > In case anybody is willing I have attached a patch. This introduces a > n

Re: [Open Babel] mol2 writer adds residue number to residue name

2014-07-23 Thread Hannes Loeffler
In case anybody is willing I have attached a patch. This introduces a new option 'r' which, when set, switches off residue number appending unless 'l' is also set and residue name is simply '<1>'. The defaults are as they used to be. On Mon, 14 Jul 2014 12:03:45 +0100 Hannes Loeffler wrote: >