#chemistswhocode search results

Specifying water handling, side chain flexibility, and pharmacophore constraints via Python lets you define repeatable, automated docking protocols. See the full details of what you can do here: ccdc-info.com/3Sdyksq #drugdiscovery #compchem #chemistswhocode

Last chance to register! Join us tomorrow to hear from author Dr Hofmann on his recent work training a general force field on experimental data. Register: hubs.ly/Q01KZRW_0 #chemistswhocode #cheminformatics #crystallography

The availability of curated experimental data, with suitable meta-data, was key in enabling this work. Join us on Wednesday 3rd May to learn more direct from the author! Save your place: hubs.ly/Q01KZMNP0 #chemistswhocode #cheminformatics #machinelearning

Exciting news: just launched a #codingForChemists Discord community! It's aimed at anyone who studied chemistry and now wants to learn coding. Especially total beginners! For questions and general chat Pls reply or DM me (if you can) for an invitation! #ChemistsWhoCode

Completely customized, 100% repeatable analyses, with the CSD Python API — now compatible with Python 3.9 Get starter scripts on GitHub, write your own, or ask us for something custom! Learn more: hubs.ly/Q01HcLRz0 #chemistswhocode #drugdesign #materialsdesign #compchem

📢 New CSD release out now! The 2022.3 update includes a host of improvements to CSD-Materials, support for Python 3.9, and a new way to calculate particle shape in CSD-Particle. Learn more and get the update here: hubs.ly/Q01tsDRK0 #compchem #chemistswhocode

Customize and automate molecular analyses in a reproducible way, even integrating them with other tools, with the CSD Python API. Join our webinar on 22nd September, 4:00 pm BST / 11:00 am ET for tips, demos, + Q&A. 🔗hubs.ly/Q01lsrfl0 #cheminformatics #chemistswhocode

This is why I learned to code. And why I encourage all our biochemistry majors to take at least one coding course! #ChemistsWhoCode @BLbiochem chemistryworld.com/opinion/integr…

What’s great about articles like this by @SuperScienceGrl is that they show coding isn’t just a “compchem thing.” Please spread the word - coding is a huge help and #ChemistsWhoCode should be all chemists.

#ChemistsWhoCode are the best kind of chemists. #sapevatelo #compchem chemistryworld.com/opinion/integr…

“Many of us have seen digital lab tools that were clearly made without ever consulting lab chemists – with a little collaboration we can change that.” Mmmmh yes! 1000%!!! Can’t wait for the day @SuperScienceGrl will fix HTE Workflows… #HTElife #chemistswhocode

Compare packing similarity over a set of structures in a dendrogram, with this #python script. Compare polymorphs, co-crystals, solvates, or hydrates in a fast all-to-all comparison. 🔗hubs.ly/Q01dhSYF0 Just one of our #github scripts for #chemistswhocode #crystallography

Our GitHub repo allows for scientific collaborations. Check out this #python script that generates a Gaussian input file (.gjf) for a given CSD refcode or .mol2. hubs.ly/Q01b7mJ70 #chemistswhocode can edit and submit scripts too! What tasks do you want to see a script for?

#ChemistsWhoCode 🐍👨‍💻

Hi #ChemTwitter While I don't have any hot takes on stuck container ship or more importantly, sandwiches, if you are in need of downloading a lot of SDS PDF files, this program might help you: github.com/khoivan88/find… #ChemistsWhoCode #Python (Demo below)

Updated this to include 22 solvents, sorted in increasing order of eluent strength. It can be used offline after the first access too!! eluenttranslator.netlify.app #chemtwitter #ChemistsWhoCode #OrganicChemistryData

Being reminded of this great resource to introduce scientific computing for chemists: github.com/weisscharlesj/… More info on this resource can be found on pubs.acs.org/doi/10.1021/ac… #chemtwitter #ChemistsWhoCode #Python

After trying to learn code, I have a new level of respect for computational chemists and biologists 😄 #chemtwitter #chemistswhocode

After trying to learn code, I have a new level of respect for computational chemists and biologists 😄 #chemtwitter #chemistswhocode

📢 New CSD release out now! The 2022.3 update includes a host of improvements to CSD-Materials, support for Python 3.9, and a new way to calculate particle shape in CSD-Particle. Learn more and get the update here: hubs.ly/Q01tsDRK0 #compchem #chemistswhocode

Our GitHub repo allows for scientific collaborations. Check out this #python script that generates a Gaussian input file (.gjf) for a given CSD refcode or .mol2. hubs.ly/Q01b7mJ70 #chemistswhocode can edit and submit scripts too! What tasks do you want to see a script for?

Completely customized, 100% repeatable analyses, with the CSD Python API — now compatible with Python 3.9 Get starter scripts on GitHub, write your own, or ask us for something custom! Learn more: hubs.ly/Q01HcLRz0 #chemistswhocode #drugdesign #materialsdesign #compchem

Customize and automate molecular analyses in a reproducible way, even integrating them with other tools, with the CSD Python API. Join our webinar on 22nd September, 4:00 pm BST / 11:00 am ET for tips, demos, + Q&A. 🔗hubs.ly/Q01lsrfl0 #cheminformatics #chemistswhocode

Compare packing similarity over a set of structures in a dendrogram, with this #python script. Compare polymorphs, co-crystals, solvates, or hydrates in a fast all-to-all comparison. 🔗hubs.ly/Q01dhSYF0 Just one of our #github scripts for #chemistswhocode #crystallography

The availability of curated experimental data, with suitable meta-data, was key in enabling this work. Join us on Wednesday 3rd May to learn more direct from the author! Save your place: hubs.ly/Q01KZMNP0 #chemistswhocode #cheminformatics #machinelearning

Last chance to register! Join us tomorrow to hear from author Dr Hofmann on his recent work training a general force field on experimental data. Register: hubs.ly/Q01KZRW_0 #chemistswhocode #cheminformatics #crystallography

Specifying water handling, side chain flexibility, and pharmacophore constraints via Python lets you define repeatable, automated docking protocols. See the full details of what you can do here: ccdc-info.com/3Sdyksq #drugdiscovery #compchem #chemistswhocode