[Rdkit-discuss] I set up a rdkit-users-jp

2017-06-22 Thread 久保竜一
Hi there! I set up a group for RDKit users in Japan, rdkit-users-jp. We will discuss about using RDKit, documents translation in Japanese, and so on. Please join us freely. ML: https://groups.google.com/forum/#!forum/rdkit-users-jp WEB: https://rdkit-users-jp.github.io/ Twitter: hash_tag

Re: [Rdkit-discuss] RMSD value between two non-covalent molecular complexes

2017-06-22 Thread Francois BERENGER
On 06/22/2017 11:20 PM, gosia olejniczak wrote: Hi again, i found where the problem was (it seems): as i was reading in molecules from sdf file through "SDMolSupplier" by doing: suppl = Chem.SDMolSupplier(filename) the hydrogen atoms were removed (what was not obvious since e.g.

Re: [Rdkit-discuss] Is there a Ubuntu ppa or some repository with the latest rdkit release as .deb ?

2017-06-22 Thread Dimitri Maziuk
On 2017-06-22 01:36, Francois BERENGER wrote: make deb # in rdkit source tree Some people might ask for a make rpm target also. You'd have to track any changes that redhat, canonical, suse, and whoever else's out there might make to e.g. filesystem layout, linked libraries, python and so

Re: [Rdkit-discuss] RMSD value between two non-covalent molecular complexes

2017-06-22 Thread gosia olejniczak
Hi again, i found where the problem was (it seems): as i was reading in molecules from sdf file through "SDMolSupplier" by doing: suppl = Chem.SDMolSupplier(filename) the hydrogen atoms were removed (what was not obvious since e.g. GetNumAtoms with "heavy" flag was returning the total number

Re: [Rdkit-discuss] Is there a Ubuntu ppa or some repository with the latest rdkit release as .deb ?

2017-06-22 Thread Maciek Wójcikowski
Hi, I'd suppose the latest version if not in PPA (I dont know such repo) is available in Debian Sid/Experimental. Unfortunately it's still two versions behind. https://packages.debian.org/sid/python-rdkit It's still a year newer that the one you have. You might also try packages from newer