Dear Henrique, It’s good time to push to validate this pull request.
What do you thing Greg ? BR, Guillaume De : Henrique Castro <henrique...@outlook.com> Date : jeudi, 2 mai 2019 à 16:58 À : Guillaume GODIN <guillaume.go...@firmenich.com>, Greg Landrum <greg.land...@gmail.com> Cc : "rdkit-discuss@lists.sourceforge.net" <rdkit-discuss@lists.sourceforge.net> Objet : Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Dear Guillaume, how are you? I remember that I bumped into your commit, but since I'm not a developer I wasn't sure if it was dropped or accepted later. Could you instruct me on how to use your code? -- Henrique C. S. Junior ________________________________ From: Guillaume GODIN <guillaume.go...@firmenich.com> Sent: Wednesday, May 1, 2019 02:05 To: Greg Landrum Cc: Henrique Castro; rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Is RDKit able to generate a Bag of Bonds Matrix? Dear both, I made a pull request last year with BoB matrix. BR Guillaume Envoyé de mon iPhone Le 1 mai 2019 à 06:03, Greg Landrum <greg.land...@gmail.com<mailto:greg.land...@gmail.com>> a écrit : Hi Henrique, Though the RDKit has functionality for extracting all the information required to create either a bag-of-bonds vector or Z-matrix, and I don’t think either of them would be overly complicated, I’m not aware of any implementations of either. I suspect both would be relatively straightforward to implement, but I’m out-of-office this week so I can’t do a quick demo implementation. It might be worth giving it a try yourself and asking here if you hit problems. -greg On Wed, 1 May 2019 at 00:01, Henrique Castro <henrique...@outlook.com<mailto:henrique...@outlook.com>> wrote: Dear colleagues, I hope this message finds you all very well. I'm planning on using RDKit to read my Pandas DataFrame containing organometallic structures. Since the work deal strictly with geometric parameters that I'm feeding to a Neural Network I'd like to describe the molecules using Bag of Bonds matrices. So, my question is: * Can RDKit generate the BoB description? * How about a conversion to Z-Matrix? Thanks in advance -- Henrique C. S. Junior _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=02%7C01%7C%7C64f2534b311542013dff08d6cdf2b884%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C636922839693969149&sdata=8q%2F7AQSFpPvmXA6slBAn0IM47kAGzAracz98%2FbZfFJU%3D&reserved=0> _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=02%7C01%7C%7C64f2534b311542013dff08d6cdf2b884%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C636922839693989166&sdata=IBxOVoiWkTz%2B1Q%2F6cwjcZuy3V22YN4gsKKBU0z4vYUg%3D&reserved=0> *********************************************************************************** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. *********************************************************************************** *********************************************************************************** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ***********************************************************************************
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