Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

2016-03-06 Thread Naeem Attari
2016/02/morgan-fingerprint-bit-statistics.html > You can grab the notebook itself here: > https://github.com/greglandrum/rdkit_blog/blob/4a939401fe5a7f0842fa59f3061510f1a4d4aa4e/notebooks/Looking%20at%20Morgan%20bit%20counts.ipynb > > Best, > -greg > > > On Sun, Mar 6, 2016 at

[Rdkit-discuss] getting substructure for Morgan fingerprint bit

2016-03-05 Thread Naeem Attari
/specific to have smart for the bit Kind Regards Shaikh Naeem Attari Ph.D. Candidate, Department of Pharmacoinformatics National Institute of Pharmaceutical Education and Research (NIPER) S.A.S. Nagar, India. +91 7814727792 in.linkedin.com/in/naeemraza25

Re: [Rdkit-discuss] rdkit 2015.09.2 in Anaconda still version 2015.03.1

2016-02-09 Thread Naeem Attari
Hi Riccardo, Thanks for the solution. You were right. There were system environment variables of previous installation. I have removed them and deleted the old rdkit directory. Problem solved :) Kind Regards Shaikh Naeem Attari Ph.D. Candidate, Department of Pharmacoinformatics National Institute

Re: [Rdkit-discuss] rdkit 2015.09.2 in Anaconda still version 2015.03.1

2016-02-08 Thread Naeem Attari
rdBase print rdBase.rdkitVersion I am getting 2014.09.2 Kind Regards Shaikh Naeem Attari Ph.D. Candidate, Department of Pharmacoinformatics National Institute of Pharmaceutical Education and Research (NIPER) S.A.S. Nagar, India. +91 7814727792 in.linkedin.com/in/naeemraza25/ On 15 January 2016

[Rdkit-discuss] MolFromXYZ?

2015-01-17 Thread Naeem Attari
Hi, Is it possible to generate rdkit mol object only from xyz coordinates? It would be useful to connect rdkit with other tools. Was asked earlier: http://sourceforge.net/p/rdkit/mailman/message/31601105/ Thanks Kind Regards Shaikh Naeem