Re: [Rdkit-discuss] RDkit deficieny in radical chemistry

Dear Geun, currently the resonance structure enumerator does not take into account radical species. I hope I can find the time to take into account radical species as well in the near future. Cheers, p. > On 19 Aug 2016, at 10:06, Geun Ho Gu wrote: > > Hello RDkitters,

Re: [Rdkit-discuss] library name change?

Paul, Both or neither - for me it's important that RDKit::foo() is working in my code, not which specific library it is in or what other libraries the first lib depends upon. So if I need to use foo() I'd like to know what to include into my Makefile. That's why I suggested having a monolithic

Re: [Rdkit-discuss] library name change?

I'd like to pick apart this comment: On 19/08/2016 15:45, Igor Filippov wrote: > It is sometimes a bit of a pain to collect the list of the dependencies. Do you mean that (for example) if you wanted to link with libMolChemicalFeatures, you also have to add libSubstructureMatch and

Re: [Rdkit-discuss] library name change?

Compromise on "RDK"? -P. On Fri, Aug 19, 2016 at 10:50 AM, Paul Emsley wrote: > On 19/08/2016 12:52, Greg Landrum wrote: > > > > It seems logical to me, though I would probably go with RDKit instead of > RD > > as the prefix. > > OK, that's clearer yet. > > > >

Re: [Rdkit-discuss] library name change?

On 19/08/2016 12:52, Greg Landrum wrote: > > It seems logical to me, though I would probably go with RDKit instead of RD > as the prefix. OK, that's clearer yet. -- ___

Re: [Rdkit-discuss] library name change?

Ok, here's the issue in github: https://github.com/rdkit/rdkit/issues/1036 These are famous last words, but it looks like adding this, and making it optional, may be trivial. Cmake is *awesome*. Let's move any technical discussion to github -greg On Fri, Aug 19, 2016 at 2:28 PM, Brian Kelley

Re: [Rdkit-discuss] library name change?

If we are talking about the changes to the way the libs are build is there a chance to get a (possibly optional) monolithic static library? It is sometimes a bit of a pain to collect the list of the dependencies. Alternatively some easier way to discover what belongs to what library would be

Re: [Rdkit-discuss] library name change?

On Fri, Aug 19, 2016 at 6:15 AM, Paul Emsley wrote: > > It seems to me that several RDKit library names are too generic (and > hence confusing) for such an environment: I have in mind libs such as > Alignment, Catalog, > FileParsers (and others). I suggest that all

Re: [Rdkit-discuss] library name change?

Correct, it would be just changing the names of the C++ shared and static libraries. No code changes would be required, just makefiles. On Fri, Aug 19, 2016 at 4:22 PM, Rocco Moretti wrote: > On Fri, Aug 19, 2016 at 6:15 AM, Paul Emsley >

Re: [Rdkit-discuss] library name change?

On Fri, Aug 19, 2016 at 2:54 PM, Gianluca Sforna wrote: > On Fri, Aug 19, 2016 at 1:52 PM, Greg Landrum > wrote: > > Of course, changing names is a bit of a hassle for those usign the > previous names, as they needs to rebuild dependent packages;

Re: [Rdkit-discuss] library name change?

On Fri, Aug 19, 2016 at 1:52 PM, Greg Landrum wrote: > Nice suggestion. It seems logical to me, though I would probably go with > RDKit instead of RD as the prefix. > It's not a small change for people who are using the C++ libs without cmake > (I wouldn't change the

Re: [Rdkit-discuss] library name change?

Hi Paul, Nice suggestion. It seems logical to me, though I would probably go with RDKit instead of RD as the prefix. It's not a small change for people who are using the C++ libs without cmake (I wouldn't change the names of the cmake projects, so if you're using the RDKit cmake stuff nothing

[Rdkit-discuss] library name change?

Greg, RDKit is becoming increasingly popular and is getting picked up by third parties, including the Linux distros. It seems to me that several RDKit library names are too generic (and hence confusing) for such an environment: I have in mind libs such as Alignment, Catalog, FileParsers