Re: [Rdkit-discuss] SMARTS for =C=, #CH, #C-

2017-11-08 Thread Chenyang Shi
Dear Andy, Thank you for a quick and thorough email. I find it very instructional, although I need to read it a couple times more to digest it. Cheers, Chenyang On Wed, Nov 8, 2017 at 2:27 PM, Andrew Dalke wrote: > On Nov 8, 2017, at 21:00, Chenyang Shi wrote: > > =C= : [CH0;A;X2;!R](=[$(*)])

Re: [Rdkit-discuss] SMARTS for =C=, #CH, #C-

2017-11-08 Thread Andrew Dalke
On Nov 8, 2017, at 21:00, Chenyang Shi wrote: > =C= : [CH0;A;X2;!R](=[$(*)])=[$(*)] The recursive SMARTS notation, which is the term inside of the [$(...)], finds a match for the entire pattern and returns the first atom in that pattern. > For example, if I search "C=C=O" using "[CH0;A;X2;!R](

[Rdkit-discuss] SMARTS for =C=, #CH, #C-

2017-11-08 Thread Chenyang Shi
Dear RDKitters, I have a question regarding SMARTS codes for three simple functional groups, these are =C=, #CH and #C-. I am new to SMARTS/SMILES. I indeed tried to guess their codes. Here are my guesses: =C= : [CH0;A;X2;!R](=[$(*)])=[$(*)] #CH : [CH1;A;X2;!R]#[$(*)] #C- : [CH0;A;X2;!R]#[$(*)