Science Score: 39.0%
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○Scientific vocabulary similarity
Low similarity (3.2%) to scientific vocabulary
Keywords
eem
partial-atomic-charges
Last synced: 6 months ago
·
JSON representation
Repository
EEM parameters
Basic Info
- Host: GitHub
- Owner: sb-ncbr
- License: cc-by-4.0
- Default Branch: main
- Homepage: https://doi.org/10.1186/s13321-015-0107-1
- Size: 50.8 KB
Statistics
- Stars: 5
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Topics
eem
partial-atomic-charges
Created about 4 years ago
· Last pushed about 3 years ago
Metadata Files
Readme
License
Citation
README.md
High-quality and universal empirical atomic charges for chemoinformatics applications
Links
Paper in Journal of Cheminformatics
Corresponding authors
Radka Svobodov, Ph.D. (email)
EEM method and its parameterization
Description of EEM method and its parameterization is covered by this document.
Getting parameters
EEM parameters were calculated for the following QM methods: - HF/6-311/MPA - HF/6-311/NPA - HF/6-311/AIM - B3LYP/6-311/MPA - B3LYP/6-311/NPA - B3LYP/6-311/AIM
All the parameters can be downloaded in one archive parameters.tar.gz.
Using EEM parameters to calculate charges
1) Atomic Charge Calculator II
2) OpenBabel (use --partialcharges {eem2015ba, eem2015bm, eem2015bn, eem2015ha, eem2015hm, eem2015hn})
Owner
- Name: Structural bioinformatics research group at National Centre for Biomolecular Research
- Login: sb-ncbr
- Kind: organization
- Location: Czech Republic
- Website: https://www.sb-ncbr.cz/
- Repositories: 7
- Profile: https://github.com/sb-ncbr
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- Watch event: 1