Re: [Cdk-user] SMIRKS in 2.10-SNAPSHOT

Hi Egon, I also started playing with SMIRKS only a few days ago but I think you need to specify the neutral charge and hydrogen saturation in the product explicitly. I tried “[O-:1]>>[O;+0;H1:1]” and it produced the output you are looking for (O=C(O)C). > let's say we have multiple carbo

Re: [Cdk-user] preserve aromaticity on SMILES output

Hi Andrew, if I dug this up correctly in the CDK Depict and CDK code, the web application always applies the CDK Daylight aromaticity model to the input structure to prepare it for SMARTS matching, and this way overrides all existing aromaticity flags (see here: https://github.com/cdk/depict/blob