(non-exhaustive list)
(Thoughts resulting from previous discussions (6374, 6543))
(Please also have a look again at Roger's talk from last year's UGM (direct link to PDF))
- InChIKey / SMILES (-> identity determination)
Axel Pahl apahl
apahl
/ ecfc_stereo.ipynb
Last active
February 12, 2021 13:18
Can RDKit's ECFC4 fingerprint distinguish between stereoisomers? TL;DR: no.
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apahl
/ starship.toml
Created
January 23, 2022 14:58
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| # ~/.config/starship.toml | |
| format = """ | |
| $username\ | |
| ${custom.screen}\ | |
| $hostname\ | |
| $shlvl\ | |
| $singularity\ | |
| $kubernetes\ | |
| $directory\ |
apahl
/ tautomers.md
Created
September 18, 2023 09:54
Properties and Descriptors influenced by Tautomers
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