mrwns

Results 4 comments of mrwns

[Bug] - Unable to build libzmq for aarch64-apple-ios-sim

for me (M2 silicon) this worked when switching to `zmq = "0.10"`, with `zmq = "0.9"` it did not.

Can CDK toolkit do products generation for reactions like rdChemReactions in rdkit?

it has been merged now.

Absolute SMILES Generation fails for reactions

Thanks! for note, I have the suspicion that `SmiFlavor.AtomAtomMapRenumber` does not work properly for reactions, as it re-numbers reactants and products independently (after a brief look into how the renumbering...

Improve macrocycle layout

`C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N`