Hi, Here's an example showing how to add forcefield constraints to set the torsion angles: https://nbviewer.jupyter.org/gist/greglandrum/578193d5f3ccf5a87141262e2562b82e
It also demonstrates how you can generate PDB (not recommended unless you really need it) and a Mol block (recommended) -greg On Thu, Mar 28, 2019 at 12:23 AM Phuong Chau <pc...@smith.edu> wrote: > Hello, > > I want to generate a structure file (PDB) of a chemical (chain of C) that > have all TRANS conformation for any single bond like "CCCCCCCC". Is there > any possible way to do it with RDKIT? > > Input: SMILES string of chemical > Output: PDB file with as many TRANS conformation as possible. > > Thank you so much for your help. > Phuong Chau > Smith College '20 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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