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Chip Butty boosted
Giovanni Crisalfi
@gicrisf@fosstodon.org  ·  activity timestamp 2 weeks ago

After several months, I'm finally sharing the first pre-release of Emacs Indigo, a native #Emacs module that brings the #Indigo #cheminformatics library to Emacs #Lisp.

It's now at a point where the core functionality is solid enough to share. (1/7)

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Egon Willigh☮gen 🟥 boosted
The BridgeDb Project
@bridgedb@fosstodon.org  ·  activity timestamp 2 weeks ago

@bioconductor 3.22 is out, including BridgeDbR 2.22: https://bioconductor.org/packages/release/bioc/html/BridgeDbR.html

This release improves handling of ChEBI compact identifiers from @bioregistry, improves the vignette, and adds a second vignette, and explains more about rJava installation.

See https://genomic.social/@bioconductor/115467708443587417 for the general announcement

#bioinformatics #cheminformatics

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Egon Willigh☮gen 🟥 boosted
Blue Obelisk
@blueobelisk@fosstodon.org  ·  activity timestamp 2 weeks ago
Giovanni Crisalfi
@gicrisf@fosstodon.org  ·  activity timestamp 2 weeks ago

After several months, I'm finally sharing the first pre-release of Emacs Indigo, a native #Emacs module that brings the #Indigo #cheminformatics library to Emacs #Lisp.

It's now at a point where the core functionality is solid enough to share. (1/7)

RE: https://fosstodon.org/@gicrisf/115515504598989643

that sounds useful! are there other #cheminformatics toolkits integrated into #Emacs ?

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The BridgeDb Project
@bridgedb@fosstodon.org  ·  activity timestamp 2 weeks ago

@bioconductor 3.22 is out, including BridgeDbR 2.22: https://bioconductor.org/packages/release/bioc/html/BridgeDbR.html

This release improves handling of ChEBI compact identifiers from @bioregistry, improves the vignette, and adds a second vignette, and explains more about rJava installation.

See https://genomic.social/@bioconductor/115467708443587417 for the general announcement

#bioinformatics #cheminformatics

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Blue Obelisk
@blueobelisk@fosstodon.org  ·  activity timestamp 2 weeks ago
Giovanni Crisalfi
@gicrisf@fosstodon.org  ·  activity timestamp 2 weeks ago

After several months, I'm finally sharing the first pre-release of Emacs Indigo, a native #Emacs module that brings the #Indigo #cheminformatics library to Emacs #Lisp.

It's now at a point where the core functionality is solid enough to share. (1/7)

RE: https://fosstodon.org/@gicrisf/115515504598989643

that sounds useful! are there other #cheminformatics toolkits integrated into #Emacs ?

  • Copy link
  • Flag this post
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Giovanni Crisalfi
@gicrisf@fosstodon.org  ·  activity timestamp 2 weeks ago

After several months, I'm finally sharing the first pre-release of Emacs Indigo, a native #Emacs module that brings the #Indigo #cheminformatics library to Emacs #Lisp.

It's now at a point where the core functionality is solid enough to share. (1/7)

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Egon Willigh☮gen 🟥 boosted
The Chemistry Development Kit
@cdk@fosstodon.org  ·  activity timestamp 2 weeks ago

BChemXtract, the new @BeilsteinInstitut ChemDraw parser and structure extractor, uses CDK 2.11

<properties>
<cdk.version>2.11</cdk.version>
</properties>

https://hessen.social/@BeilsteinInstitut/115497448450303612

#cheminformatics #chemistry #openscience

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The Chemistry Development Kit
@cdk@fosstodon.org  ·  activity timestamp 2 weeks ago

BChemXtract, the new @BeilsteinInstitut ChemDraw parser and structure extractor, uses CDK 2.11

<properties>
<cdk.version>2.11</cdk.version>
</properties>

https://hessen.social/@BeilsteinInstitut/115497448450303612

#cheminformatics #chemistry #openscience

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Egon Willigh☮gen 🟥 boosted
Beilstein-Institut
@BeilsteinInstitut@hessen.social  ·  activity timestamp 2 weeks ago

BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github:

🔗 https://github.com/Beilstein-Institut/BChemXtract

#openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #GitHub #BeilsteinCheminfoLabs #BChemXtract

GitHub

GitHub - Beilstein-Institut/BChemXtract: Pure-Java ChemDraw Parser and Extraction Software

Pure-Java ChemDraw Parser and Extraction Software. Contribute to Beilstein-Institut/BChemXtract development by creating an account on GitHub.
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Beilstein-Institut
@BeilsteinInstitut@hessen.social  ·  activity timestamp 2 weeks ago

BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github:

🔗 https://github.com/Beilstein-Institut/BChemXtract

#openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #GitHub #BeilsteinCheminfoLabs #BChemXtract

GitHub

GitHub - Beilstein-Institut/BChemXtract: Pure-Java ChemDraw Parser and Extraction Software

Pure-Java ChemDraw Parser and Extraction Software. Contribute to Beilstein-Institut/BChemXtract development by creating an account on GitHub.
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