Re: [Rdkit-discuss] enumeration of smiles question

2018-08-10 Thread Esben Jannik Bjerrum via Rdkit-discuss
Hi There,  Just saw this interesting thread :-) The code I posted on GitHub https://github.com/EBjerrum/SMILES-enumeration as referenced previously in this thread also uses randomization of atom order, similar to Greg's solution here, to generate more enumerated SMILES than using the rootedAtom

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Markus Sitzmann
, >> >> Guillaume >> >> *De : *Greg Landrum >> *Date : *lundi, 6 août 2018 à 11:40 >> *À : *Guillaume GODIN >> *Cc : *RDKit Discuss >> *Objet : *Re: [Rdkit-discuss] enumeration of smiles question >> >> >> On Thu, Aug 2, 2018 at 8

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Chris Earnshaw
> > *De : *Greg Landrum > *Date : *lundi, 6 août 2018 à 11:40 > *À : *Guillaume GODIN > *Cc : *RDKit Discuss > *Objet : *Re: [Rdkit-discuss] enumeration of smiles question > > > On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN < > guillaume.go...@firmenich.com> wrote

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Jan Halborg Jensen
que smiles independently of RDKit ? Thanks again, Guillaume De : Greg Landrum mailto:greg.land...@gmail.com>> Date : lundi, 6 août 2018 à 11:40 À : Guillaume GODIN mailto:guillaume.go...@firmenich.com>> Cc : RDKit Discuss mailto:rdkit-discuss@lists.sourceforge.net>> Objet : Re: [Rdkit-di

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Shojiro Shibayama
> > > Guillaume > > > > *De : *Greg Landrum > *Date : *lundi, 6 août 2018 à 11:40 > *À : *Guillaume GODIN > *Cc : *RDKit Discuss > *Objet : *Re: [Rdkit-discuss] enumeration of smiles question > > > > > > On Thu, Aug 2, 2018 at 8:59 AM Guillaume G

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Peter S. Shenkin
ume > > > > *De : *Greg Landrum > *Date : *lundi, 6 août 2018 à 11:40 > *À : *Guillaume GODIN > *Cc : *RDKit Discuss > *Objet : *Re: [Rdkit-discuss] enumeration of smiles question > > > > > > On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN < >

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Guillaume GODIN
ique smiles independently of RDKit ? Thanks again, Guillaume De : Greg Landrum Date : lundi, 6 août 2018 à 11:40 À : Guillaume GODIN Cc : RDKit Discuss Objet : Re: [Rdkit-discuss] enumeration of smiles question On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN mailto:guillaume.go...@firmenich

Re: [Rdkit-discuss] enumeration of smiles question

2018-08-06 Thread Greg Landrum
On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN < guillaume.go...@firmenich.com> wrote: > > > I have a simple question about generating all possible smiles of a given > molecule: > > It's a simple question, but the answer is somewhat complicated. :-) > > > RDKit provides only 4 differents smiles

[Rdkit-discuss] enumeration of smiles question

2018-08-02 Thread Guillaume GODIN
Dear All RDKiters, I have a simple question about generating all possible smiles of a given molecule: RDKit provides only 4 differents smiles for my molecule “CCC1CC1“: C1C(CC)C1 CCC1CC1 C1(CC)CC1 C(C)C1CC1 While by hand we can write those 7 smiles: CCC1CC1 C(C)C1CC1 C(C1CC1)C C1CC(CC)1