Re: [Rdkit-discuss] News on 3D molecule visualization in RDKit (project: RDKit - 3Dmol.js integration)
Hi Malitha, Since we aren't yet ready to merge the GSoC2017 changes onto master, it's better if you do the pull request against the GSoC2017 branch. I will send a separate email with some more details. Best, -greg On Tue, Sep 12, 2017 at 7:06 PM, Malitha Kabir <malitha12...@gmail.com> wrote: > Hi, > > I have submitted a pull request at rdkit GSoC2017 branch for merging the > most recent development on 3D visualization of molecules. Your comment on > that for further improvement is highly appreciate. > > And please feel free to let me know about the new features. I will > definitely try to include those too. > > Pull request link: > https://github.com/rdkit/rdkit/pull/1562 > > Files at pull request are > >1. IPythonConsoleIntegration.py (at folder rdkit/Chem/Draw) >2. LigandExtract.py (at folder rdkit/Chem/ChemUtils) >3. Notebooks (7 notebooks without images - size : 5/6 KB each) > > I have added the *notebooks, associated images, and pull request link* at > following link. You may have a look at the images too. > https://github.com/malithakabir/RDKitGSoC2017/tree/master/updateAfterGSoC > > Thank you very much for your time. Have a great day! > > sincerely, > - malitha > > On Wed, Sep 6, 2017 at 2:44 PM, Greg Landrum <greg.land...@gmail.com> > wrote: > >> The plan here is that this code will eventually be merged onto master so >> that it becomes part of the main RDKit distribution. >> >> I will try to do some more testing so that this can be done before the >> 2017_09 release, but I'm not sure that I will be able to do that. Feedback >> from the rest of the community is very welcome and would help with this >> process. >> >> Best, >> -greg >> >> >> On Fri, Sep 1, 2017 at 5:43 AM, Paul Czodrowski < >> paul.czodrow...@merckgroup.com> wrote: >> >>> Malitha, this is a great piece of work and I highly recommend all >>> RDKitters to have a look at it.. >>> >>> >>> >>> Paul >>> >>> >>> >>> *Von:* Malitha Kabir [mailto:malitha12...@gmail.com] >>> *Gesendet:* Donnerstag, 31. August 2017 01:54 >>> *An:* rdkit <rdkit-discuss@lists.sourceforge.net> >>> *Betreff:* [Rdkit-discuss] News on 3D molecule visualization in RDKit >>> (project: RDKit - 3Dmol.js integration) >>> >>> >>> >>> Dear all, >>> >>> >>> >>> I am about to share news on 3D molecule visualization in RDKit. >>> >>> >>> >>> This summer I have worked as Google Summer Of Codes (GSoC) participant >>> under supervision of Paul Czodrowski and Greg Landrum. The codes were >>> reviewed several times by Peter Gedeck and finally merged by Brian Kelley >>> at rdkit:GSoC2017 branch. >>> >>> >>> >>> I would like to request you to check whether those can come in use and >>> drop your feedback for the improvement. I will keep working on it's >>> improvement throughout the coming month also. Kindly feel free to visit the >>> following link for work details: https://github.com/malithakabi >>> r/RDKitGSoC2017 >>> >>> >>> >>> In future, I will request information in mailing list whenever I face in >>> trouble in codes rdkit code related issues. I wish, you will gladly helping >>> me providing information and directions. Many thanks in advance for that. >>> >>> >>> >>> I am extremely sorry of being unresponsive in mailing list due to the >>> lack of my knowledge/ability to answer those. I am trying my best to be >>> responsive in mailing list to provide community support. >>> >>> >>> >>> On a personal note I would like to express my sincere gratitude to my >>> mentors (paul and greg) and reviewer (peter) for their time and guidance >>> throughout the summer 2017. And warm thanks to Brian for merging the codes. >>> >>> >>> >>> Thank you very much for your time. Have a great day! >>> >>> >>> >>> Sincerely, >>> >>> - malitha >>> >>> >>> >>> This message and any attachment are confidential and may be privileged >>> or otherwise protected from disclosure. If you are not the intended >>> recipient, you must not copy this message or attachment or disclose the >>> contents to any other person. If you have received this transmission in >>> error, please notify the sender immediately and delete the message and an
Re: [Rdkit-discuss] News on 3D molecule visualization in RDKit (project: RDKit - 3Dmol.js integration)
Hi, I have submitted a pull request at rdkit GSoC2017 branch for merging the most recent development on 3D visualization of molecules. Your comment on that for further improvement is highly appreciate. And please feel free to let me know about the new features. I will definitely try to include those too. Pull request link: https://github.com/rdkit/rdkit/pull/1562 Files at pull request are 1. IPythonConsoleIntegration.py (at folder rdkit/Chem/Draw) 2. LigandExtract.py (at folder rdkit/Chem/ChemUtils) 3. Notebooks (7 notebooks without images - size : 5/6 KB each) I have added the *notebooks, associated images, and pull request link* at following link. You may have a look at the images too. https://github.com/malithakabir/RDKitGSoC2017/tree/master/updateAfterGSoC Thank you very much for your time. Have a great day! sincerely, - malitha On Wed, Sep 6, 2017 at 2:44 PM, Greg Landrum <greg.land...@gmail.com> wrote: > The plan here is that this code will eventually be merged onto master so > that it becomes part of the main RDKit distribution. > > I will try to do some more testing so that this can be done before the > 2017_09 release, but I'm not sure that I will be able to do that. Feedback > from the rest of the community is very welcome and would help with this > process. > > Best, > -greg > > > On Fri, Sep 1, 2017 at 5:43 AM, Paul Czodrowski < > paul.czodrow...@merckgroup.com> wrote: > >> Malitha, this is a great piece of work and I highly recommend all >> RDKitters to have a look at it.. >> >> >> >> Paul >> >> >> >> *Von:* Malitha Kabir [mailto:malitha12...@gmail.com] >> *Gesendet:* Donnerstag, 31. August 2017 01:54 >> *An:* rdkit <rdkit-discuss@lists.sourceforge.net> >> *Betreff:* [Rdkit-discuss] News on 3D molecule visualization in RDKit >> (project: RDKit - 3Dmol.js integration) >> >> >> >> Dear all, >> >> >> >> I am about to share news on 3D molecule visualization in RDKit. >> >> >> >> This summer I have worked as Google Summer Of Codes (GSoC) participant >> under supervision of Paul Czodrowski and Greg Landrum. The codes were >> reviewed several times by Peter Gedeck and finally merged by Brian Kelley >> at rdkit:GSoC2017 branch. >> >> >> >> I would like to request you to check whether those can come in use and >> drop your feedback for the improvement. I will keep working on it's >> improvement throughout the coming month also. Kindly feel free to visit the >> following link for work details: https://github.com/malithakabi >> r/RDKitGSoC2017 >> >> >> >> In future, I will request information in mailing list whenever I face in >> trouble in codes rdkit code related issues. I wish, you will gladly helping >> me providing information and directions. Many thanks in advance for that. >> >> >> >> I am extremely sorry of being unresponsive in mailing list due to the >> lack of my knowledge/ability to answer those. I am trying my best to be >> responsive in mailing list to provide community support. >> >> >> >> On a personal note I would like to express my sincere gratitude to my >> mentors (paul and greg) and reviewer (peter) for their time and guidance >> throughout the summer 2017. And warm thanks to Brian for merging the codes. >> >> >> >> Thank you very much for your time. Have a great day! >> >> >> >> Sincerely, >> >> - malitha >> >> >> >> This message and any attachment are confidential and may be privileged or >> otherwise protected from disclosure. If you are not the intended recipient, >> you must not copy this message or attachment or disclose the contents to >> any other person. If you have received this transmission in error, please >> notify the sender immediately and delete the message and any attachment >> from your system. Merck KGaA, Darmstadt, Germany and any of its >> subsidiaries do not accept liability for any omissions or errors in this >> message which may arise as a result of E-Mail-transmission or for damages >> resulting from any unauthorized changes of the content of this message and >> any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its >> subsidiaries do not guarantee that this message is free of viruses and does >> not accept liability for any damages caused by any virus transmitted >> therewith. >> >> >> >> Click http://www.merckgroup.com/disclaimer to access the German, French, >> Spanish and Portuguese versions of this disclaimer. >> >> ---
Re: [Rdkit-discuss] News on 3D molecule visualization in RDKit (project: RDKit - 3Dmol.js integration)
The plan here is that this code will eventually be merged onto master so that it becomes part of the main RDKit distribution. I will try to do some more testing so that this can be done before the 2017_09 release, but I'm not sure that I will be able to do that. Feedback from the rest of the community is very welcome and would help with this process. Best, -greg On Fri, Sep 1, 2017 at 5:43 AM, Paul Czodrowski < paul.czodrow...@merckgroup.com> wrote: > Malitha, this is a great piece of work and I highly recommend all > RDKitters to have a look at it.. > > > > Paul > > > > *Von:* Malitha Kabir [mailto:malitha12...@gmail.com] > *Gesendet:* Donnerstag, 31. August 2017 01:54 > *An:* rdkit <rdkit-discuss@lists.sourceforge.net> > *Betreff:* [Rdkit-discuss] News on 3D molecule visualization in RDKit > (project: RDKit - 3Dmol.js integration) > > > > Dear all, > > > > I am about to share news on 3D molecule visualization in RDKit. > > > > This summer I have worked as Google Summer Of Codes (GSoC) participant > under supervision of Paul Czodrowski and Greg Landrum. The codes were > reviewed several times by Peter Gedeck and finally merged by Brian Kelley > at rdkit:GSoC2017 branch. > > > > I would like to request you to check whether those can come in use and > drop your feedback for the improvement. I will keep working on it's > improvement throughout the coming month also. Kindly feel free to visit the > following link for work details: https://github.com/ > malithakabir/RDKitGSoC2017 > > > > In future, I will request information in mailing list whenever I face in > trouble in codes rdkit code related issues. I wish, you will gladly helping > me providing information and directions. Many thanks in advance for that. > > > > I am extremely sorry of being unresponsive in mailing list due to the lack > of my knowledge/ability to answer those. I am trying my best to be > responsive in mailing list to provide community support. > > > > On a personal note I would like to express my sincere gratitude to my > mentors (paul and greg) and reviewer (peter) for their time and guidance > throughout the summer 2017. And warm thanks to Brian for merging the codes. > > > > Thank you very much for your time. Have a great day! > > > > Sincerely, > > - malitha > > > > This message and any attachment are confidential and may be privileged or > otherwise protected from disclosure. If you are not the intended recipient, > you must not copy this message or attachment or disclose the contents to > any other person. If you have received this transmission in error, please > notify the sender immediately and delete the message and any attachment > from your system. Merck KGaA, Darmstadt, Germany and any of its > subsidiaries do not accept liability for any omissions or errors in this > message which may arise as a result of E-Mail-transmission or for damages > resulting from any unauthorized changes of the content of this message and > any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its > subsidiaries do not guarantee that this message is free of viruses and does > not accept liability for any damages caused by any virus transmitted > therewith. > > > > Click http://www.merckgroup.com/disclaimer to access the German, French, > Spanish and Portuguese versions of this disclaimer. > > > -- > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] News on 3D molecule visualization in RDKit (project: RDKit - 3Dmol.js integration)
Malitha, this is a great piece of work and I highly recommend all RDKitters to have a look at it.. Paul Von: Malitha Kabir [mailto:malitha12...@gmail.com] Gesendet: Donnerstag, 31. August 2017 01:54 An: rdkit <rdkit-discuss@lists.sourceforge.net> Betreff: [Rdkit-discuss] News on 3D molecule visualization in RDKit (project: RDKit - 3Dmol.js integration) Dear all, I am about to share news on 3D molecule visualization in RDKit. This summer I have worked as Google Summer Of Codes (GSoC) participant under supervision of Paul Czodrowski and Greg Landrum. The codes were reviewed several times by Peter Gedeck and finally merged by Brian Kelley at rdkit:GSoC2017 branch. I would like to request you to check whether those can come in use and drop your feedback for the improvement. I will keep working on it's improvement throughout the coming month also. Kindly feel free to visit the following link for work details: https://github.com/malithakabir/RDKitGSoC2017 In future, I will request information in mailing list whenever I face in trouble in codes rdkit code related issues. I wish, you will gladly helping me providing information and directions. Many thanks in advance for that. I am extremely sorry of being unresponsive in mailing list due to the lack of my knowledge/ability to answer those. I am trying my best to be responsive in mailing list to provide community support. On a personal note I would like to express my sincere gratitude to my mentors (paul and greg) and reviewer (peter) for their time and guidance throughout the summer 2017. And warm thanks to Brian for merging the codes. Thank you very much for your time. Have a great day! Sincerely, - malitha This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] News on 3D molecule visualization in RDKit (project: RDKit - 3Dmol.js integration)
Dear all, I am about to share news on 3D molecule visualization in RDKit. This summer I have worked as Google Summer Of Codes (GSoC) participant under supervision of Paul Czodrowski and Greg Landrum. The codes were reviewed several times by Peter Gedeck and finally merged by Brian Kelley at rdkit:GSoC2017 branch. I would like to request you to check whether those can come in use and drop your feedback for the improvement. I will keep working on it's improvement throughout the coming month also. Kindly feel free to visit the following link for work details: https://github.com/malithakabir/RDKitGSoC2017 In future, I will request information in mailing list whenever I face in trouble in codes rdkit code related issues. I wish, you will gladly helping me providing information and directions. Many thanks in advance for that. I am extremely sorry of being unresponsive in mailing list due to the lack of my knowledge/ability to answer those. I am trying my best to be responsive in mailing list to provide community support. On a personal note I would like to express my sincere gratitude to my mentors (paul and greg) and reviewer (peter) for their time and guidance throughout the summer 2017. And warm thanks to Brian for merging the codes. Thank you very much for your time. Have a great day! Sincerely, - malitha -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
