Ulrich Schatzschneider

> @schatzsc Not a solution, only a complementary observation: by default, obabel clearly indicates that the input structure is (in comparison to a "more usual one") problematic e.g., during the...

> @schatzsc I redrew the structure on the test page of Marvin JS ([link](https://marvinjs-demo.chemaxon.com/latest/demo.html)) using the coordinate/dative bond. Pt was assigned a positive charge, Br for compensation a negative one:...

@nbehrnd > Yes I do think it were best if the relevant IUPAC commissions and major creators of software (e.g., ChemDraw, Marvin, ChemDoodle; libraries like RDKit), of databases (Reaxys, PubChem,...

@nbehrnd Furthermore, Brecher makes an argument for explicit hydrogen atoms on all ligand atoms directly coordinated (bonded) to a metal center: "Bonds representing coordination from one atom to a single...

> @schatzsc For your information, there is an early note by Greg Landrum (project of RDKit) [here](https://github.com/rdkit/rdkit/discussions/6995) by today, [2023-12-18 Mon]. By your contribution to chemotion_ELN you possibly have a...

Here is a short tool which uses graph_from_chembl() to query a couple of hundred ChEMBL entries from the beginning of the database and displays different information, including graphics. [chembl_reader.zip](https://github.com/TUCAN-nest/TUCAN/files/9793370/chembl_reader.zip)

Here is a short tool which uses `graph_from_pubchem()` to query a couple of hundred PubChem entries at random and displays different information, including graphics. [pubchem_reader.zip](https://github.com/TUCAN-nest/TUCAN/files/9793122/pubchem_reader.zip)

Started a [Wiki](https://github.com/TUCAN-nest/TUCAN/wiki) to collect information useful for further development but we should possibly also have a "real" documentation Wiki or other document that will go along with the package

Thank you very much for pointing to the commit where this was removed. Actually did not remember that it was one of the parts based on RDKit that we dediced...

Still, seems to be only these few lines from the above code section: from rdkit import Chem def graph_from_smiles(smiles: str): molfile = _molfile3000_from_smiles(smiles) element_symbols, bonds = _parse_molfile3000(molfile) return graph_from_moldata(element_symbols, bonds)...