Hi to all list members! I have a question about molecule's conformers. I haven't found an information if there is any rdkit function which can proof if a particular conformer has to be excluded because of the fact that this is not biologically irrelevant or for example it has a lot free energy (the principle of minimum energy is broken).
The reason why I am searching for a such function is that rdkit has calculate too much conformers for a particular molecule which doesn't have so much conformers according to scientific papers and other softwares who computes also conformers. Thank you in advance! Best regards, Ana ------------------------------------------------------------------------------ "Accelerate Dev Cycles with Automated Cross-Browser Testing - For FREE Instantly run your Selenium tests across 300+ browser/OS combos. Get unparalleled scalability from the best Selenium testing platform available. Simple to use. Nothing to install. Get started now for free." http://p.sf.net/sfu/SauceLabs _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
