Resname identification and Initial molecule embedding.

[InnocentBug]

Not a beauty so far.

But first steps. It steps PDB info to keep track of the PDB residue for polymers.

And offers and initial crude embedding of the molecule.

    big_mol = bigsmiles_gen.Molecule("G-BigSMILES string")
   mol_gen = big_mol.generate()
   mol = mol_gen.mol
  # AllChem.MMFFOptimizeMolecule(mol)
  pdb_string = Chem.MolToPDBBlock(mol)

Gets you a PDB of the molecule. The Optimization step there is optional. I would recommend optimizing with a better forcefield and real engine if available.

[trunk-io[bot]]

😎 Merged successfully (details).

[InnocentBug]

There are some issue with the standard PDB generation of RDkit for large molecules. But that is a story for a different day.

[InnocentBug]

/trunk merge