[Rdkit-discuss] sanitization removes Hs - is this expected?

Hello, I have just noticed this: Chem.MolToSmiles(Chem.MolFromSmiles([H]c1c([H])sc([H])c1[H])) 'c1ccsc1' Chem.MolToSmiles(Chem.MolFromSmiles([H]c1c([H])sc([H])c1[H],sanitize=False)) '[H]c1sc([H])c([H])c1[H]'

Re: [Rdkit-discuss] sanitization removes Hs - is this expected?

Hi Michal, It doesn't actually removes them, to be more precise it hides them. You actually explicit define a hydrogen as ([H]), but if you omit it it still exists. You can use Chem.AddHs(...) to add the hydrogens in a molecule and Chem.RemoveHs(..) to hide them. Best, Christos On 24 February

Re: [Rdkit-discuss] RDKit cartridge - opposite of mol_from_ctab() would be nice.

Hi All I would like to announce the availability of a somewhat different rdkit-based postgresql extension. This uses rdkit for all the basic cheminformatics functions (canonical smiles, molfile handling, smarts matching, fingerprints, etc.) but is based on the use of postgres' plpython language.

Re: [Rdkit-discuss] sanitization removes Hs - is this expected?

Hi Michal, On Mon, Feb 24, 2014 at 4:48 PM, Michal Krompiec michal.kromp...@gmail.comwrote: Hello, I have just noticed this: Chem.MolToSmiles(Chem.MolFromSmiles([H]c1c([H])sc([H])c1[H])) 'c1ccsc1' Chem.MolToSmiles(Chem.MolFromSmiles([H]c1c([H])sc([H])c1[H],sanitize=False))

[Rdkit-discuss] Error in installation of RDkit from source on Mac OSx 10.9.1

Hi All, I tried to install via homebrew but after running it cannot move to stage of rdkit installation on Mac 10.9.1 brew install --HEAD rdkit ==* Installing rdkit dependency: *boost *==** Downloading http://downloads.sourceforge.net/project/boost/boost/1.49.0/boos