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reymond-group / smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
https://smilesdrawer.rocks
MIT License
441 stars 71 forks source link

Overlaps #62

Open daenuprobst opened 6 years ago

daenuprobst commented 6 years ago

O=C(OC)[C@]4(c2c(c1ccccc1n2)CCN3C[C@](O)(CC)C[C@@H](C3)C4)c5c(OC)cc6c(c5)[C@@]89[C@@H](N6C=O)[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@@]7(/C=C\CN([C@@H]78)CC9)CC

daenuprobst commented 6 years ago

This overlaps are due to multiple bridged rings that are, when layed out, drawn in the wrong direction (not away from the previously drawn part of the molecule).

kemaeleon commented 6 years ago

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

The above molecule (taxotere) is not depicted with overlaps in the bridged ring system, but runs out of space for the acetoxy substituent. Apologies for nit-picking, the tool is beautifully done and very useful.

daenuprobst commented 6 years ago

Thank you for your additional feedback @kemaeleon, I will look into this issue ASAP.