[Rdkit-discuss] minGW fails to build rdkit

I try to use minGW to build rdkit_2016_09_2, which is from the following link. https://github.com/rdkit/rdkit/archive/Release_2016_09_2.zip cmake command is cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DMSVC_RUNTIME_DLL="C:\Windows\System32\msvcr100.dll" -DBOOST_ROOT="C:\boost"

Re: [Rdkit-discuss] MolToSmiles

I agree with Andrew's suggestion. The optional list argument defaulting to None exactly how I would solve it and fits (I think) with at least most of the RDKit. -greg On Mon, Dec 19, 2016 at 9:14 PM +0100, "Brian Kelley" wrote: I'm happy to do that as long

Re: [Rdkit-discuss] MolToSmiles

On Dec 19, 2016, at 6:22 PM, Brian Kelley wrote: > I had thought about making a CanonicalAtomOrder function that does this as > well, or perhaps making a MolToSmiles variant. I learned about this function from Noel's blog post at

Re: [Rdkit-discuss] Stereochemistry

Sure ! I was only looking for a way of doing the things with bonds that would be similar to the one with the atoms. All the best, Jean-Marc Le 19/12/2016 à 11:55, Paul Emsley a écrit : > On 19/12/2016 10:42, Jean-Marc Nuzillard wrote: >> Thank you all! >> >> One more point: >> >> How do I get

Re: [Rdkit-discuss] MolToSmiles

I would vote for make a more obvious way to get to these values. I have had the need to do this when working with external depictors (i.e. mol -> smiles -> depict with atom highlighting is one use case) I just couldn't think of a valid API way of doing this. Attaching these values to the

Re: [Rdkit-discuss] Stereochemistry

On 19/12/2016 10:42, Jean-Marc Nuzillard wrote: > Thank you all! > > One more point: > > How do I get the bond indexes for which the E/Z configuration has been set? > I seems there are no "magic" properties for bonds and no HasProp() function > for bonds. Iterate through the bond list and use

Re: [Rdkit-discuss] Stereochemistry

Thank you all! One more point: How do I get the bond indexes for which the E/Z configuration has been set? I seems there are no "magic" properties for bonds and no HasProp() function for bonds. All the best, Jean-Marc Le 19/12/2016 à 04:40, Greg Landrum a écrit : One more piece that

Re: [Rdkit-discuss] MolToSmiles

On Mon, Dec 19, 2016 at 9:43 AM, Maciek Wójcikowski wrote: > > There is also CanonicalRankAtoms [http://www.rdkit.org/Python_ > Docs/rdkit.Chem.rdmolfiles-module.html#CanonicalRankAtoms] which seams to > be forgotten. > One thing to be aware of here is that this provides

Re: [Rdkit-discuss] MolToSmiles

Hi Jean-Marc and others, There is also CanonicalRankAtoms [ http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolfiles-module.html#CanonicalRankAtoms] which seams to be forgotten. Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2016-12-18 23:14 GMT+01:00 Jean-Marc