Re: [Rdkit-discuss] Get original SMILES from molecule

On 14/12/2022 17:37, Thomas wrote: Is there a way to get the SMILES used to generate the molecule (NOT the canonical one)? Not as far as I know. If I generate a molecule from a SMILES, a call to GetAtoms() returns the atoms in the order of the input SMILES. I'd like to retrieve that

[Rdkit-discuss] Get original SMILES from molecule

Is there a way to get the SMILES used to generate the molecule (NOT the canonical one)? If I generate a molecule from a SMILES, a call to GetAtoms() returns the atoms in the order of the input SMILES. I'd like to retrieve that SMILES, so I can play with it using the info from GetAtoms or

Re: [Rdkit-discuss] [EXTERNAL] Re: cairo/png problem

Thanks yeah I suspect it’s some internal mismatch of libz/libpng versions. Because a “pure RDKit” app (like Mol2Draw/moldraw2DTestCatch) seems to work ok, but when I link it into my application (that brings in a gazillion other libraries) it doesn’t, although it compiles/links fine and at

Re: [Rdkit-discuss] cairo/png problem

On 13/12/2022 23:39, Thiessen, Paul (NIH/NLM/NCBI) [E] via Rdkit-discuss wrote: Hi folks, I’m trying to use the MolDraw2DCairo class to generate PNG images. But no matter what I’ve tried, including setting the ‘noFreetype’ param to true in the c’tor, I get an empty string from