nbehrnd

You can and CDK Depict supports this, for instance by input of `C#CC#C[C]C#N`:  At least some molecule editors (ChemDraw, ChemDoodle, BioViaDraw, ChemSketch, ...) allow to mark and define a...

Jmol might be an option (https://github.com/openbabel/openbabel/issues/2679).

Is the pubchem CID the end of the story, or is the eventual interest for instance a SMILES/InChI string, a .sdf, or even to check for other CAS numbers relating...

Two additional cents: - to keep PubChem's database accessible to many/reduce chances of a denial-of-service attack, the rate of permitted requests per unit of time is limited. (This is similar...

@nirmalshah20519 Because your report includes forward slashes, is/was the operating system you used Windows? If this were the case, maybe the preliminary fix provided in `dist.zip` in the discussion #90...

@mainguyenanhvu In my fork, branch `main` currently is not about the most recent version I use. Subject to change, it is `os_independent_pubchempy`. One reason is to consider Peter Knowles' work...

@mainguyenanhvu - the most current commit 2ba3fc7 by April 2029 in the `master` branch of the original repository owned by Matthew Swain (@mcs07) doesn't resolve a couple of issues PRs...

@husakm Can you share a specific example? The assignment of bonds in a .cif file is not mandatory (let alone *bond order*), and accounting for molecules on *special positions* (where...

@husakm A bypass perhaps *good enough* in terms of maintenance and overall performance could consist of generating an intermediate .sdf by xyz2mol eventually processed by obabel to yield the Materials...

Point a) I would describe this task as "extend what obabel already can do" Point b) I'm not aware if RDKit offers an interface to Materials Studio / .bgf files....