[Rdkit-discuss] test cases

Hi, Does rdkit have a test database with a large number of mol files? Or a large number of RXN files? Thanks, Tom ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Re: [Rdkit-discuss] rotate a conformer around an axis?

Thanks Taka, this is just what I needed! Michal On Wed, 27 Feb 2019 at 03:19, Taka Seri wrote: > Hi Mchal, > > TransformConformer can rotate molecule with given rotation matrix I think. > > I rotate mol by using the method. > Following code rotates molecule around x, y, z axis. > >

[Rdkit-discuss] How to merge reaction rules?

Hi Recently, I have some problems with rdkit. Smirks of reaction-A is CC(C)(CO)C(O)C(=O)NCCC(=O)O.O>>CC(C)(CO)C(O)C(=O)O.NCCC(=O)O Smirks of reaction-B is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)(=O)O)C2SC1.O>>CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1.O=C(O)(=O)O Rule of reaction-A is