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T007/22: Switch to fingerpring generator #348

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merged 13 commits into from
May 16, 2023
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T007/22: Switch to fingerpring generator #348

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520e4fd
update to using fingerprint generator
greglandrum Apr 19, 2023
9829654
Start branch
hamzaibrahim21 May 4, 2023
0cb803a
switch to fp generator
hamzaibrahim21 May 4, 2023
5be358d
Add 07 and 22 only
hamzaibrahim21 May 11, 2023
ece48b5
Revert "Add 07 and 22 only"
hamzaibrahim21 May 11, 2023
62bdf97
add 07 and 22 only
hamzaibrahim21 May 11, 2023
9c381fe
merge dev to switch-to-fp
hamzaibrahim21 May 11, 2023
214d659
Reset T004
hamzaibrahim21 May 15, 2023
8c788fa
Merge branch 'switch-fp-generator' into dev/switch_to_fpgenerators
dominiquesydow May 15, 2023
6cd3519
Merge pull request #330 from greglandrum/dev/switch_to_fpgenerators
dominiquesydow May 15, 2023
07cc9b7
Merge branch 'dev' into switch-fp-generator
dominiquesydow May 15, 2023
db84ea1
Merge branch 'dev' into switch-fp-generator
dominiquesydow May 15, 2023
01057e2
black 7, 11, 19, 22, 17
mbackenkoehler May 16, 2023
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2 changes: 1 addition & 1 deletion teachopencadd/talktorials/T004_compound_similarity/README.md
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Expand Up @@ -54,7 +54,7 @@ In this talktorial, we get familiar with different approaches to encode (descrip

### References

* Review on "Molecular similarity in medicinal chemistry" ([<i>J. Med. Chem.</i> (2014), <b>57</b>, 3186-3204](https://pubmed.ncbi.nlm.nih.gov/24151987/))
* Review on "Molecular similarity in medicinal chemistry" ([<i>J. Med. Chem.</i> (2014), <b>57</b>, 3186-3204](https://pubmed.ncbi.nlm.nih.gov/24151987))
* [Morgan fingerprints](http://www.rdkit.org/docs/GettingStartedInPython.html#morgan-fingerprints-circular-fingerprints) with `rdkit`
* Description of the extended-connectivity fingerprint ECFP ([<i>J. Chem. Inf. Model.</i> (2010), <b>50</b>,742-754](https://pubs.acs.org/doi/abs/10.1021/ci100050t))
* What is the chemical space?
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