3
votes
4answers
141 views
What are the best free tools for structure database search?
I know the powerful MolDb5 http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb5.html
"Free" (open source at least, MySQL or Postgresql DBs)
Algorithm and methods available.
Un …
2
votes
3answers
48 views
2D Structure Generation - Background and Techniques ??
A question came up recently on the OpenBabel mailing list regarding generation of 2D structures. This is an area of interest for me as well, but I'm more interested in the algorit …
1
vote
3answers
63 views
Easiest way to align two molecules from the command line?
I have two files (XYZ, for example) that contain one molecule each. My task is to align these two molecules, with respect to the RMS distance between their atoms or some other rele …
2
votes
3answers
28 views
What are the opensource tools for comparative crystal structure analysis of protein
I want to know about various opensource tools for comparative crystal structure analysis. I want to study the difference in active site residues as well as flexibility among them.I …
