GetAtomCoords
A function to retrieve the coordinates for all atoms in a Materials Studio file(s) and subsequently calculate the molecular descriptor R3m
You are now following this Submission
- You will see updates in your followed content feed
- You may receive emails, depending on your communication preferences
Cite As
Kevin (2026). GetAtomCoords (https://github.com/deboyk/GetAtomCoords/releases/tag/1.1.1), GitHub. Retrieved .
DeBoyace, Kevin, et al. “Modeling and Prediction of Drug Dispersability in Polyvinylpyrrolidone-Vinyl Acetate Copolymer Using a Molecular Descriptor.” Journal of Pharmaceutical Sciences, vol. 107, no. 1, Elsevier BV, Jan. 2018, pp. 334–43, doi:10.1016/j.xphs.2017.10.003.
Acknowledgements
Inspired by: R3mCalculate
General Information
- Version 1.1.1 (821 KB)
-
View License on GitHub
MATLAB Release Compatibility
- Compatible with any release
Platform Compatibility
- Windows
- macOS
- Linux
| Version | Published | Release Notes | Action |
|---|---|---|---|
| 1.1.1 | See release notes for this release on GitHub: https://github.com/deboyk/GetAtomCoords/releases/tag/1.1.1 |
||
| 1.1.0 | - Fixed bug that caused the function to crash when labels for 'Connect' were more than 2 digits.
|
||
| 1.0.2 | fixed summary |
||
| 1.0.1 | Included a PDF which gives more details about how to use this code. |
||
| 1.0.0 |
