Re: [Rdkit-discuss] Molecular descriptors / Fragments

2015-01-31 Thread Soren Wacker
: Friday, January 30, 2015 11:35 PM To: Soren Wacker Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] Molecular descriptors / Fragments Hi Soren, The functions should definitely still be there. In [1]: from rdkit import rdBase In [2]: rdBase.rdkitVersion Out[2]: '2014.09.2' In [3]: from rd

Re: [Rdkit-discuss] Molecular descriptors / Fragments

2015-01-30 Thread Greg Landrum
Hi Soren, The functions should definitely still be there. In [1]: from rdkit import rdBase In [2]: rdBase.rdkitVersion Out[2]: '2014.09.2' In [3]: from rdkit import Chem In [4]: from rdkit.Chem import Descriptors In [5]: m = Chem.MolFromSmiles('c1c1NCOC') In [6]: Descriptors.fr_Al_COO(m) Out[

[Rdkit-discuss] Molecular descriptors / Fragments

2015-01-30 Thread Soren Wacker
Hi, I installed RDKit python -c 'from rdkit import rdBase; print rdBase.rdkitVersion' >2014.09.2 with conda. Before, I used molecular descriptors as explained here: http://www.rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html For example, Descriptors.fr_Al_COO However, in the c