8000 Tags · ur-whitelab/exmol · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

Tags: ur-whitelab/exmol

Tags

v3.3.0

Toggle v3.3.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode 
Bigger bump for typing

v3.2.2

Toggle v3.2.2's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode 
Adjusted names on some of the functional groups (#156)

v3.2.1

Toggle v3.2.1's commit message 
bumped version

v3.2.0

Toggle v3.2.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode 
 Added functional group nomenclature method (#149)

v3.1.0

Toggle v3.1.0's commit message 
Relaxed docs

v3.0.3

Toggle v3.0.3's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Changed to default factor for new dataclass syntax

v3.0.2

Toggle v3.0.2's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Nle lc (#133)

* Added langchain and improve NLE

* Tweaked prompt

* Updated notebook

* Added correlation direction

* More work on prompt

* Updated prompt for single vs multi molecules

* More prompt refinement

* Model changes

* Removed oai key dependency

* Updated notebook experiments

* Fixed old text generate code

* Addded OAI key

* Added openai to dev requirements

* Added OAI Key and uncommented explains

v3.0.1

Toggle v3.0.1's commit message 
Removed tildes coming from synspace

They indicate anybond, so I assume singles. Not perfect, but SMIRKS are poorly defined.
Just need better SMIRKS for the retrosynthesis.

v3.0.0

Toggle v3.0.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Added date to release

v2.2.1

Toggle v2.2.1's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Nle improvements (#119)

* Improve NLEs

* Added NLE info to tutorial

* Fixed T-statistic computation

* Made presence be majority for multiple bases

* Changed presence computation

* Reverse presence threshold

* Removed none names

* Added openai to code

* updated changelog

* Fixed wording on openai method

* Added sorting

* Made it so at least one POS example is included after merge

* Update build.yml

* Addressed corner case of no explanations

* Made it smarter about including weak descriptors

* Fixed pos_count

* Improved similarity plots to use new plotting code

* Made similarity plots overlap with more atoms

* fixed bug affecting paper2 notebooks

* Updated sklearn requirements
0