[Rdkit-discuss] NYC "RDKit Users and Learners" meetup Monday, Oct. 3

Hi, As a reminder to anyone in the NYC area who might be interested, I am trying to get a few RDKit "users and learners" together via a meetup on Monday evening, October 3. *More information here

Re: [Rdkit-discuss] The RDKit and modern C++

Hi Dimitri, That can be avoided building the RPMs on older RHEL distributions using the Red Hat Developer Toolsets that Greg and others mentioned. These toolsets include newer compilers, which however link the binaries against the GLIBC present in the distribution they run on, thus maintaining

Re: [Rdkit-discuss] The RDKit and modern C++

On 09/29/2016 10:16 AM, Greg Landrum wrote: > My hope is that all of those people will be able to keep happily > using a reasonably up-to-date version of the RDKit. Well, that's kinda the point: there are no RPMs that let you run binaries linked to GLIBC_2.17 on GLIBC_2.5, nor compile c++-14

Re: [Rdkit-discuss] Ring membership

Hi Greg, I missed the @ bit for bonds: thanks for the tip: I will definitely use it. Still not matching donor and acceptors in the same ring is something I need to achieve. I'll work on Paul's suggestion and report back if I have any success in it. Cheers, m 2016-09-29 17:03 GMT+02:00 Greg

Re: [Rdkit-discuss] The RDKit and modern C++

Which is, along with the inertia that large companies have, part of the reason that RHEL6 will be with us for a while. Similarly, a year after RHEL8 comes out some of us will be complaining that we'll be stuck with RHEL7 forever, others will be clamoring for immediate support of all the new

Re: [Rdkit-discuss] Ring membership

Paul already mentioned an approach using the molecule's RingInfo structure, which you could certainly use to see if the RDKit thinks the two molecules are part of the same smallest ring.I suspect that you might want something a bit more general (apologies that I don't have a copy of that paper

Re: [Rdkit-discuss] The RDKit and modern C++

On 2016-09-29 00:57, Markus Sitzmann wrote: > I get the feeling, RH/Centos 6 becomes the next XP kind of story - to > many legacies that make the update impossible or very hard. Also docker, > a great technology that could mitigate this problem, is very painful > under RH/Centos 6. systemd,

Re: [Rdkit-discuss] Ring membership

On 29/09/16 15:12, Marco Stenta wrote: > Dear Colleagues, > I am working on intramolecular hydrogen bonds, formed between > donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper: > Kuhn, B.; Mohr, P.; Stahl, M. J. Med. Chem. 2010, 53, 2601. > > I will use SMARTS and RDKIT to

[Rdkit-discuss] Ring membership

Dear Colleagues, I am working on intramolecular hydrogen bonds, formed between donor-acceptors separated by 2,3,4 atoms, as described in the Roche paper: Kuhn, B.; Mohr, P.; Stahl, M. J. Med. Chem. 2010, 53, 2601. I will use SMARTS and RDKIT to identify and classify IMHB. I see from

Re: [Rdkit-discuss] The RDKit and modern C++

I agree that it's going to be a thorn for a while. Still, it's better than being stuck with RHEL5. :-S On Thu, Sep 29, 2016 at 7:58 AM +0200, "Markus Sitzmann" wrote: I get the feeling, RH/Centos 6 becomes the next XP kind of story - to many legacies