Patch/cxsmilesgen #221
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Patch/cxsmilesgen #221
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Okay reactions are done, actually turned out existing reactions weren't canonical. Just need to update documentation now which I'll try and get done tonight. |
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Looks ok to me, but I did not check all the bit operation stuff, which I am not using daily. John, also, I cannot merge it, because there are conflicts that need manual resolving. Can you plz rebase the branch on the latest master? |
…tset (composed of SmiOpt flags) into the constructor.
…impler and configurable.
…indicate z coordinates.
…s can be canonicalised.
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Thanks will get Nina's/Nickolays patch rebased tonight and reviewed properly. |
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Work in progress but made SMILES generation options more tunable.