Re: [Rdkit-discuss] Can't read SDF data lines when CTAB is in V3000 format

2013-08-21 Thread Igor Filippov
sounds good! Thank you, Igor On Wed, Aug 21, 2013 at 7:56 AM, Greg Landrum wrote: > Hi Igor, > > On Wed, Aug 21, 2013 at 1:49 PM, Igor Filippov > wrote: > >> >> Does writing V3000 format work too? How do you trigger V3000 write-out >> instead of V2000? >> I never know RDKit can work with V3000!

Re: [Rdkit-discuss] Can't read SDF data lines when CTAB is in V3000 format

2013-08-21 Thread Greg Landrum
Hi Igor, On Wed, Aug 21, 2013 at 1:49 PM, Igor Filippov wrote: > > Does writing V3000 format work too? How do you trigger V3000 write-out > instead of V2000? > I never know RDKit can work with V3000! > > At the moment there is no V3000 writer. The amount of work to add one is not huge, but it's n

Re: [Rdkit-discuss] Can't read SDF data lines when CTAB is in V3000 format

2013-08-21 Thread Igor Filippov
Greg, Does writing V3000 format work too? How do you trigger V3000 write-out instead of V2000? I never know RDKit can work with V3000! Thanks, Igor On Wed, Aug 21, 2013 at 7:43 AM, Greg Landrum wrote: > Hi Toby, > > On Wed, Aug 21, 2013 at 12:10 PM, Toby Wright wrote: > >> >> I'm trying to re

Re: [Rdkit-discuss] Can't read SDF data lines when CTAB is in V3000 format

2013-08-21 Thread Greg Landrum
Hi Toby, On Wed, Aug 21, 2013 at 12:10 PM, Toby Wright wrote: > > I'm trying to read the data lines from an SD file where the CTAB is in > V3000 format. If the file "v3000propIssue.sdf" contains the following: > testMol > > > 0 0 0 0 0999 V3000 > M V30 BEGIN CTAB > M V30 CO

[Rdkit-discuss] Can't read SDF data lines when CTAB is in V3000 format

2013-08-21 Thread Toby Wright
Hi, I'm trying to read the data lines from an SD file where the CTAB is in V3000 format. If the file "v3000propIssue.sdf" contains the following: testMol 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 1 0 0 0 0 M V30 BEGIN ATOM M V30 1 C 0 0 0 0 M V30 END ATOM M V30