Open Babel

28 posts

Open Babel

@OpenBabel_org

Katılım Ağustos 2016

30 Takip Edilen612 Takipçiler

Open Babel@OpenBabel_org·8 Mar

Want to help Open Babel and get paid this summer, being mentored by our dev team? We are happy to be part of #GSoC2022 (Google Summer of Code by @GoogleOSS) through @OpenChem - please take a look at our projects and get in touch! summerofcode.withgoogle.com/programs/2022/…

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Open Babel retweetledi

Matt Swain@mattswain123·19 Ağu

Open Babel is now available for osx-arm64 on conda-forge to support Apple Silicon! Would be interested to hear if anyone with an M1 Mac is able to test if the package works. @OpenBabel_org @condaforge anaconda.org/conda-forge/op…

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Open Babel@OpenBabel_org·10 Mar

@__float64__ Please post your question to the mailing list. If you can post or link to a specific file that’s very useful.

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EduardoM@eddMayo·10 Mar

I've spent the whole afternoon working on converting pdbwt files to pdb without @OpenBabel_org. Finally I found that obabel has a assingBond from distance function that I can't find it's definition. Who can give me a hand. #Autodock #Docking #drugdiscovery

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Open Babel@OpenBabel_org·6 Mar

Anyone with full list of Tripos / SYBYL atom types?

Lily Wang@lilyminium

Would anyone have an old Tripos user manual, or otherwise a complete list of SYBYL atom types lying around? Having this publically available would help @mdanalysis and others make a more robust mol2 writer format. @davidlmobley #compchem

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Open Babel@OpenBabel_org·16 Mar

Are you a student interested in summer coding - consider applying to @gsoc as part of Open Babel and @OpenChem wiki.openchemistry.org/Applying_to_GS…

Geoff Hutchison (@[email protected])@ghutchis

With @OpenBabel_org: - implementing molecular standardization / validation checks - developing a JavaScript interface - particularly file conversion - integrating better 2D coordinate layout using the new CoordGen library #Open_Babel_Project_Ideas" target="_blank" rel="nofollow noopener">wiki.openchemistry.org/GSoC_Ideas_202…

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Noel O'Boyle (@baoilleach@mstdn.science)

Noel O'Boyle (@[email protected])@baoilleach·12 Şub

I've written some docs on using Open Babel to handle stereochemistry. If there's anything you feel is missing/unclear, now's the time to say. github.com/openbabel/docu…

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Jerome Pansanel@pansanel·3 Ara

The version 1.0.0 of Mychem is released! Based on @OpenBabel_org, it provides a set of functions for handling chemical data (i.e. searching, converting) within @MySQL or @mariadb. See more on github.com/mychem/mychem-…

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Open Babel@OpenBabel_org·24 Eki

Happy to announce the release of Open Babel 3.0! This is a major update, including many significant new features, tossing some old deprecated code. Thanks to many, especially @baoilleach for pushing this release. github.com/openbabel/open…

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Open Babel@OpenBabel_org·16 Eki

@theochemiker @QCstein @TheHartleyLab Looks cool - feel free to post on the mailing list. I’m sure you might find interested people willing to help hook up other formats and elements.

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Michael Böhme@theochemiker·16 Eki

@QCstein Credits go to @TheHartleyLab for their initial work. Unfortunately, the script is still limited in terms of supported elements (feel free to add more 😉). An implementation via @OpenBabel_org would be far better (more elements and formats).

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Michael Böhme@theochemiker·16 Eki

blmol has been updated to support the import of .XYZ structure files into Blender. 👨‍🔬👨‍💻 #compchem #Blender #Rendering github.com/micb25/blmol

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Open Babel@OpenBabel_org·4 Eki

Interested in #hacktoberfest2019 ? We’re finishing up v3.0 and moving on to new issues and pull requests to get started: github.com/openbabel/open… twitter.com/hacktoberfest/…

Hacktoberfest@hacktoberfest

Hey, everyone! The full #hacktoberfest site is now live and REGISTRATION for Hacktoberfest 2019 is OPEN! 📝 This year’s event is brought to you by @digitalocean and @ThePracticalDev! 💙 hacktoberfest.digitalocean.com 🔗

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biohub@biohub·15 May

Our new Essential Open Source Software for #Science call for applications aims to accelerate biomedicine by supporting #software maintenance, growth, development + community engagement bit.ly/2Q4G1zR

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Open Babel@OpenBabel_org·6 May

Looking forward to more great summer work - including collaborating with @RDKit_org on improved coordinate generation methods.

Open Chemistry@OpenChem

We have seven @gsoc projects this year covering a range of #OpenSource chemistry projects. Please join us in welcoming our students this year! #OpenScience summerofcode.withgoogle.com/organizations/…

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Hai Nguyen@hainm_comp·3 May

@OpenBabel_org @PSI_Code finally #nglview (master) adds support for #openbabel #psi4

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Open Babel@OpenBabel_org·4 Mar

This work to improve the speed and accuracy of coordinate generation will be part of the next release of Open Babel.

Geoff Hutchison (@[email protected])@ghutchis

Just out on @ChemRxiv - work with Naruki Yoshikawa as part of last year’s @gsoc with @OpenChem: Fast, Efficient Fragment-Based Coordinate Generation for @OpenBabel_org - doi.org/10.26434/chemr…

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Open Babel@OpenBabel_org·4 Mar

We’re pleased that for the 4th year, Open Babel will be part of @gsoc through @OpenChem - you can find some example ideas and how to apply at openchemistry.org/gsoc/

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Open Babel retweetledi

Axel Pahl @[email protected]@axelp69·19 Eyl

Using @OpenBabel_org, @golang and 3dmol.js to analyse results of Smina (@david_koes) virtual screenings and to create HTML reports containing the binding modes as interactive widgets: github.com/apahl/vstools. Love #opensource

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NextMove Software@nmsoftware·19 Ağu

Noel's ACS talk on "A de facto standard or a free-for-all? A benchmark for reading SMILES." slideshare.net/NextMoveSoftwa… #ACSCINF

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Noel O'Boyle (@[email protected])@baoilleach·21 Tem

Just merged to master: my rewrite of reaction handling in #openbabel. Lays the groundwork for improved support for reactions across the board. github.com/openbabel/open…

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Open Babel retweetledi

Noel O'Boyle (@[email protected])@baoilleach·20 Tem

Streamlining the handling of aromaticity baoilleach.blogspot.com/2018/07/stream… #openbabel

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Parado de larga duración@Dameunabeca·19 Tem

Para eso hay otro programa que se llama Open Babel, está muy bien y es fácil de usar. Para llamarle en terminal: babel -isdf decoys.sdf -opdb -splitinto -m

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Keşfet

@GoogleOSS @OpenChem @condaforge @MySQL @mariadb @baoilleach @theochemiker @RDKit_org