Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
Hi all, Ive committed the Reader changes successfully, all checks passed. Im having some trouble committing the writer, I’m failing the appveyor test for the wlnformat.cpp file. I have a feeling I’ve got the WriteMolecule function wrong! Please could someone have a look and let me know what I’ve done wrong? Pull request #2511 Cheers, Mikey On 11 Jul 2022, 18:17 +0100, m.k.bla...@icloud.com, wrote: > I have sent a pull request for the reader, writer on the way > > Mikey > On 9 Jul 2022, 18:51 +0100, m.k.bla...@icloud.com, wrote: > > Hi Geoffrey, > > > > Sorry just fixing the last few edge cases and making sure the bugs are all > > out! > > > > Will pull request once I’ve got the ring bridges to play ball! > > > > Happy with Git! > > > > Mikey > > On 9 Jul 2022, 18:45 +0100, Geoffrey Hutchison , > > wrote: > > > Hi Michael, > > > > > > I just wanted to check in. If submitting through GitHub is too much > > > trouble, I'm sure Noel or I could help create the patches, etc. if you > > > can send the code. > > > > > > Thanks, > > > -Geoff > > > > > > > > > > On Jun 16, 2022, at 3:56 AM, Michael Blakey via OpenBabel-discuss > > > > wrote: > > > > > > > > Hi There, > > > > > > > > I have made changes to Rogers code to expand the WLN reader > > > > capabilities to cover significantly more of the language space. I have > > > > also created a Writer that will go from Mol object to WLN notation and > > > > would like to add the ‘win’ format to obconversion following > > > > publication of the work. > > > > > > > > What is the best way to submit these to OpenBabel for unit testing and > > > > hopefully release? > > > > > > > > Michael Blakey > > > > University of Southampton > > > > Placement student of NextMove Software > > > > > > > > ___ > > > > OpenBabel-discuss mailing list > > > > OpenBabel-discuss@lists.sourceforge.net > > > > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
I have sent a pull request for the reader, writer on the way Mikey On 9 Jul 2022, 18:51 +0100, m.k.bla...@icloud.com, wrote: > Hi Geoffrey, > > Sorry just fixing the last few edge cases and making sure the bugs are all > out! > > Will pull request once I’ve got the ring bridges to play ball! > > Happy with Git! > > Mikey > On 9 Jul 2022, 18:45 +0100, Geoffrey Hutchison , > wrote: > > Hi Michael, > > > > I just wanted to check in. If submitting through GitHub is too much > > trouble, I'm sure Noel or I could help create the patches, etc. if you can > > send the code. > > > > Thanks, > > -Geoff > > > > > > > On Jun 16, 2022, at 3:56 AM, Michael Blakey via OpenBabel-discuss > > > wrote: > > > > > > Hi There, > > > > > > I have made changes to Rogers code to expand the WLN reader capabilities > > > to cover significantly more of the language space. I have also created a > > > Writer that will go from Mol object to WLN notation and would like to add > > > the ‘win’ format to obconversion following publication of the work. > > > > > > What is the best way to submit these to OpenBabel for unit testing and > > > hopefully release? > > > > > > Michael Blakey > > > University of Southampton > > > Placement student of NextMove Software > > > > > > ___ > > > OpenBabel-discuss mailing list > > > OpenBabel-discuss@lists.sourceforge.net > > > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
Hi Geoffrey, Sorry just fixing the last few edge cases and making sure the bugs are all out! Will pull request once I’ve got the ring bridges to play ball! Happy with Git! Mikey On 9 Jul 2022, 18:45 +0100, Geoffrey Hutchison , wrote: > Hi Michael, > > I just wanted to check in. If submitting through GitHub is too much trouble, > I'm sure Noel or I could help create the patches, etc. if you can send the > code. > > Thanks, > -Geoff > > > > On Jun 16, 2022, at 3:56 AM, Michael Blakey via OpenBabel-discuss > > wrote: > > > > Hi There, > > > > I have made changes to Rogers code to expand the WLN reader capabilities to > > cover significantly more of the language space. I have also created a > > Writer that will go from Mol object to WLN notation and would like to add > > the ‘win’ format to obconversion following publication of the work. > > > > What is the best way to submit these to OpenBabel for unit testing and > > hopefully release? > > > > Michael Blakey > > University of Southampton > > Placement student of NextMove Software > > > > ___ > > OpenBabel-discuss mailing list > > OpenBabel-discuss@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
Hi Michael, I just wanted to check in. If submitting through GitHub is too much trouble, I'm sure Noel or I could help create the patches, etc. if you can send the code. Thanks, -Geoff > On Jun 16, 2022, at 3:56 AM, Michael Blakey via OpenBabel-discuss > wrote: > > Hi There, > > I have made changes to Rogers code to expand the WLN reader capabilities to > cover significantly more of the language space. I have also created a Writer > that will go from Mol object to WLN notation and would like to add the ‘win’ > format to obconversion following publication of the work. > > What is the best way to submit these to OpenBabel for unit testing and > hopefully release? > > Michael Blakey > University of Southampton > Placement student of NextMove Software > > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
Hi Michael, > On Jun 16, 2022, at 09:56, Michael Blakey via OpenBabel-discuss > wrote: > I have made changes to Rogers code to expand the WLN reader capabilities to > cover significantly more of the language space. I have also created a Writer > that will go from Mol object to WLN notation and would like to add the ‘win’ > format to obconversion following publication of the work. I also look forward to this. There was some interesting work in the 1970s to develop WLN substring patterns that could be used as substructure screens. I've been wanting to evaluate how effective they were. A working WLN exporter makes that much easier. Thanks! Andrew da...@dalkescientific.com ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
> Just submit a pull request. To do this, your code changes should made to a > fork of the project on github. We can then give feedback there. If you're not sure of this, GitHub has a guide to getting started and the "GitHub flow" https://docs.github.com/en/get-started/quickstart/github-flow We appreciate people contributing directly on GitHub so there's public attribution of changes. Thanks, -Geoff ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
I should add that I'm very much looking forward to this addition! On Mon, 20 Jun 2022, 15:21 Noel O'Boyle, wrote: > Hi Michael, > > Just submit a pull request. To do this, your code changes should made to a > fork of the project on github. We can then give feedback there. > > Regards, > Noel > > On Mon, 20 Jun 2022, 14:57 Michael Blakey via OpenBabel-discuss, < > openbabel-discuss@lists.sourceforge.net> wrote: > >> Hi There, >> >> I have made changes to Rogers code to expand the WLN reader capabilities >> to cover significantly more of the language space. I have also created a >> Writer that will go from Mol object to WLN notation and would like to add >> the ‘win’ format to obconversion following publication of the work. >> >> What is the best way to submit these to OpenBabel for unit testing and >> hopefully release? >> >> Michael Blakey >> University of Southampton >> Placement student of NextMove Software >> >> ___ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Writer Format - WLN Writer + Reader Functionality Expansion
Hi Michael, Just submit a pull request. To do this, your code changes should made to a fork of the project on github. We can then give feedback there. Regards, Noel On Mon, 20 Jun 2022, 14:57 Michael Blakey via OpenBabel-discuss, < openbabel-discuss@lists.sourceforge.net> wrote: > Hi There, > > I have made changes to Rogers code to expand the WLN reader capabilities > to cover significantly more of the language space. I have also created a > Writer that will go from Mol object to WLN notation and would like to add > the ‘win’ format to obconversion following publication of the work. > > What is the best way to submit these to OpenBabel for unit testing and > hopefully release? > > Michael Blakey > University of Southampton > Placement student of NextMove Software > > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
