Re: [Rdkit-discuss] pharmacophore align

2012-07-23 Thread Taka Seri
Dear Greg and rdkit-discuss members. Thank you for your kindness. Your messages are very helpful for me. Thanks. Taka 2012/7/22 Greg Landrum greg.land...@gmail.com: Dear Taka, On Sun, Jul 22, 2012 at 12:20 AM, Taka Seri serit...@gmail.com wrote: And I have one question. Can I get

Re: [Rdkit-discuss] pharmacophore align

2012-07-22 Thread Greg Landrum
Dear Taka, On Sun, Jul 22, 2012 at 12:20 AM, Taka Seri serit...@gmail.com wrote: And I have one question. Can I get selected pharmacophore feature positions from AtomIds? Or how can I get selected pharmacophore features from AtomIds? From feature object, it is easy to do that by useing

Re: [Rdkit-discuss] pharmacophore align

2012-07-21 Thread Taka Seri
Dear Greg, and rdkit-discuss members. Thank you for your advice. That code is very useful for me ! And I have one question. Can I get selected pharmacophore feature positions from AtomIds? Or how can I get selected pharmacophore features from AtomIds? From feature object, it is easy to do that by

Re: [Rdkit-discuss] pharmacophore align

2012-07-20 Thread Greg Landrum
Dear Taka, On Thu, Jul 19, 2012 at 9:44 AM, Taka Seri serit...@gmail.com wrote: Dear all. I have some questions about Pharmacophore. I want to align molecules that from SDF files, by Pharmacophore. At first, I set Pharmacophore by using EmbedPharmacophore() method. And checked molecules by

[Rdkit-discuss] pharmacophore align

2012-07-19 Thread Taka Seri
Dear all. I have some questions about Pharmacophore. I want to align molecules that from SDF files, by Pharmacophore. At first, I set Pharmacophore by using EmbedPharmacophore() method. And checked molecules by EmbedPharmacophore() method. Then, generated 3D structures by EmbedPharmacophore()