#chembl — Public Fediverse posts

ChEMBL 36 is out! if you're using chembl-downloader for all of your ChEMBL needs, then you just have to re-run your reproducible workflows and get arbitrarily new and better results, you beautiful nerd

https://chembl.blogspot.com/2025/09/chembl-36-is-out.html

#chembl #cheminformatics #reproducibility

ChEMBL 36 is out! if you're using chembl-downloader for all of your ChEMBL needs, then you just have to re-run your reproducible workflows and get arbitrarily new and better results, you beautiful nerd

https://chembl.blogspot.com/2025/09/chembl-36-is-out.html

#chembl #cheminformatics #reproducibility

ChEMBL 36 is out! if you're using chembl-downloader for all of your ChEMBL needs, then you just have to re-run your reproducible workflows and get arbitrarily new and better results, you beautiful nerd

https://chembl.blogspot.com/2025/09/chembl-36-is-out.html

#chembl #cheminformatics #reproducibility

ChEMBL 36 is out! if you're using chembl-downloader for all of your ChEMBL needs, then you just have to re-run your reproducible workflows and get arbitrarily new and better results, you beautiful nerd

https://chembl.blogspot.com/2025/09/chembl-36-is-out.html

#chembl #cheminformatics #reproducibility

I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time

📖 https://cthoyt.com/2025/08/26/chembl-history.html

#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics

I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time

📖 https://cthoyt.com/2025/08/26/chembl-history.html

#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics

I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time

📖 https://cthoyt.com/2025/08/26/chembl-history.html

#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics

I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time

📖 https://cthoyt.com/2025/08/26/chembl-history.html

#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics

new blog: "One Million IUPAC names #4: a lot is happening" https://chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-iupac-names-4.html

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here too."

replies to this post become blog comments.

#iupac #chemistry #openscience #chembl #beilstein

new blog: "One Million IUPAC names #4: a lot is happening" https://chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-iupac-names-4.html

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here too."

replies to this post become blog comments.

#iupac #chemistry #openscience #chembl #beilstein

new blog: "One Million IUPAC names #4: a lot is happening" https://chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-iupac-names-4.html

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here too."

replies to this post become blog comments.

#iupac #chemistry #openscience #chembl #beilstein

new blog: "One Million IUPAC names #4: a lot is happening" https://chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-iupac-names-4.html

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here too."

replies to this post become blog comments.

#iupac #chemistry #openscience #chembl #beilstein

new blog: "One Million IUPAC names #4: a lot is happening" https://chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-iupac-names-4.html

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here too."

replies to this post become blog comments.

#iupac #chemistry #openscience #chembl #beilstein

Most cheminformatics code that queries ChEMBL struggles with reproducibility.

chembl-downloader can help:

>>> import chembl_downloader as cd
>>> df = cd.query("""
SELECT chembl_id, pref_name
FROM molecule_dictionary
WHERE pref_name IS NOT NULL
""")

It's even sneaking its way into @wpwalters and @dr_greg_landrum blogs :)

Code/Docs: https://github.com/cthoyt/chembl-downloader

Preprint: https://arxiv.org/pdf/2507.17783

#cheminformatics #chemoinformatics #chembl #reproducibility #chemistry #openscience

Most cheminformatics code that queries ChEMBL struggles with reproducibility.

chembl-downloader can help:

>>> import chembl_downloader as cd
>>> df = cd.query("""
SELECT chembl_id, pref_name
FROM molecule_dictionary
WHERE pref_name IS NOT NULL
""")

It's even sneaking its way into @wpwalters and @dr_greg_landrum blogs :)

Code/Docs: https://github.com/cthoyt/chembl-downloader

Preprint: https://arxiv.org/pdf/2507.17783

#cheminformatics #chemoinformatics #chembl #reproducibility #chemistry #openscience

Most cheminformatics code that queries ChEMBL struggles with reproducibility.

chembl-downloader can help:

>>> import chembl_downloader as cd
>>> df = cd.query("""
SELECT chembl_id, pref_name
FROM molecule_dictionary
WHERE pref_name IS NOT NULL
""")

It's even sneaking its way into @wpwalters and @dr_greg_landrum blogs :)

Code/Docs: https://github.com/cthoyt/chembl-downloader

Preprint: https://arxiv.org/pdf/2507.17783

#cheminformatics #chemoinformatics #chembl #reproducibility #chemistry #openscience

Most cheminformatics code that queries ChEMBL struggles with reproducibility.

chembl-downloader can help:

>>> import chembl_downloader as cd
>>> df = cd.query("""
SELECT chembl_id, pref_name
FROM molecule_dictionary
WHERE pref_name IS NOT NULL
""")

It's even sneaking its way into @wpwalters and @dr_greg_landrum blogs :)

Code/Docs: https://github.com/cthoyt/chembl-downloader

Preprint: https://arxiv.org/pdf/2507.17783

#cheminformatics #chemoinformatics #chembl #reproducibility #chemistry #openscience

At the ChEBI 2.0 workshop, Muhammad Arsalan is presenting how ChEBI is using the Bioregistry to standardize its cross-references, generate URLs on their front-end, and more

#chembl #ebi #chebi #sssom #cheminformatics

At the ChEBI 2.0 workshop, Muhammad Arsalan is presenting how ChEBI is using the Bioregistry to standardize its cross-references, generate URLs on their front-end, and more

#chembl #ebi #chebi #sssom #cheminformatics

At the ChEBI 2.0 workshop, Muhammad Arsalan is presenting how ChEBI is using the Bioregistry to standardize its cross-references, generate URLs on their front-end, and more

#chembl #ebi #chebi #sssom #cheminformatics

At the ChEBI 2.0 workshop, Muhammad Arsalan is presenting how ChEBI is using the Bioregistry to standardize its cross-references, generate URLs on their front-end, and more

#chembl #ebi #chebi #sssom #cheminformatics

At the ChEBI 2.0 workshop, Muhammad Arsalan is presenting how ChEBI is using the Bioregistry to standardize its cross-references, generate URLs on their front-end, and more

#chembl #ebi #chebi #sssom #cheminformatics

oh, that's new for me (well, I haven't been using Google a lot lately)... when searching for #ChEMBL and #RDF it actually first lists a few datasets.

Did anyone else see this too? I have it in Chrome/Brave but not in Firefox nor Falkon. Is this because Google knows I like facts (and likely data)?

oh, that's new for me (well, I haven't been using Google a lot lately)... when searching for #ChEMBL and #RDF it actually first lists a few datasets.

Did anyone else see this too? I have it in Chrome/Brave but not in Firefox nor Falkon. Is this because Google knows I like facts (and likely data)?

oh, that's new for me (well, I haven't been using Google a lot lately)... when searching for #ChEMBL and #RDF it actually first lists a few datasets.

Did anyone else see this too? I have it in Chrome/Brave but not in Firefox nor Falkon. Is this because Google knows I like facts (and likely data)?

oh, that's new for me (well, I haven't been using Google a lot lately)... when searching for #ChEMBL and #RDF it actually first lists a few datasets.

Did anyone else see this too? I have it in Chrome/Brave but not in Firefox nor Falkon. Is this because Google knows I like facts (and likely data)?

oh, that's new for me (well, I haven't been using Google a lot lately)... when searching for #ChEMBL and #RDF it actually first lists a few datasets.

Did anyone else see this too? I have it in Chrome/Brave but not in Firefox nor Falkon. Is this because Google knows I like facts (and likely data)?

somewhere in the next months I am going to try to repeat this: https://github.com/egonw/chembl.rdf #chembl #cheminformatics #rdf

somewhere in the next months I am going to try to repeat this: https://github.com/egonw/chembl.rdf #chembl #cheminformatics #rdf

somewhere in the next months I am going to try to repeat this: https://github.com/egonw/chembl.rdf #chembl #cheminformatics #rdf

somewhere in the next months I am going to try to repeat this: https://github.com/egonw/chembl.rdf #chembl #cheminformatics #rdf

somewhere in the next months I am going to try to repeat this: https://github.com/egonw/chembl.rdf #chembl #cheminformatics #rdf

okay, the `curl` command is not correct yet (after shopping/dinner), but the "Run" and "Edit" links are now working for all SPARQL endpoints :) https://bigcat-um.github.io/PRA3006-SPARQL/wikipathways.html #wikidata #wikipathways #chembl #AOPWiki

okay, the `curl` command is not correct yet (after shopping/dinner), but the "Run" and "Edit" links are now working for all SPARQL endpoints :) https://bigcat-um.github.io/PRA3006-SPARQL/wikipathways.html #wikidata #wikipathways #chembl #AOPWiki

okay, the `curl` command is not correct yet (after shopping/dinner), but the "Run" and "Edit" links are now working for all SPARQL endpoints :) https://bigcat-um.github.io/PRA3006-SPARQL/wikipathways.html #wikidata #wikipathways #chembl #AOPWiki

okay, the `curl` command is not correct yet (after shopping/dinner), but the "Run" and "Edit" links are now working for all SPARQL endpoints :) https://bigcat-um.github.io/PRA3006-SPARQL/wikipathways.html #wikidata #wikipathways #chembl #AOPWiki

okay, the `curl` command is not correct yet (after shopping/dinner), but the "Run" and "Edit" links are now working for all SPARQL endpoints :) https://bigcat-um.github.io/PRA3006-SPARQL/wikipathways.html #wikidata #wikipathways #chembl #AOPWiki

my lightning talk from the #RDKitUGM2023 is now on YouTube - all about making your work that uses datasets derived from ChEMBL more reproducible

📺 Video: https://youtu.be/PY-xaoRoSOY?list=PLugOo5eIVY3ExzpyKll6GGz4FRgBD2qzN&t=28

📜 Slides: https://bit.ly/cth-rdkit-ugm-2023

🤖 Code/Docs: https://github.com/cthoyt/chembl-downloader

Get started with: pip install chembl-downloader

#cheminformatics #chemoinformatics #chembl #pubchem

my lightning talk from the #RDKitUGM2023 is now on YouTube - all about making your work that uses datasets derived from ChEMBL more reproducible

📺 Video: https://youtu.be/PY-xaoRoSOY?list=PLugOo5eIVY3ExzpyKll6GGz4FRgBD2qzN&t=28

📜 Slides: https://bit.ly/cth-rdkit-ugm-2023

🤖 Code/Docs: https://github.com/cthoyt/chembl-downloader

Get started with: pip install chembl-downloader

#cheminformatics #chemoinformatics #chembl #pubchem

my lightning talk from the #RDKitUGM2023 is now on YouTube - all about making your work that uses datasets derived from ChEMBL more reproducible

📺 Video: https://youtu.be/PY-xaoRoSOY?list=PLugOo5eIVY3ExzpyKll6GGz4FRgBD2qzN&t=28

📜 Slides: https://bit.ly/cth-rdkit-ugm-2023

🤖 Code/Docs: https://github.com/cthoyt/chembl-downloader

Get started with: pip install chembl-downloader

#cheminformatics #chemoinformatics #chembl #pubchem

my lightning talk from the #RDKitUGM2023 is now on YouTube - all about making your work that uses datasets derived from ChEMBL more reproducible

📺 Video: https://youtu.be/PY-xaoRoSOY?list=PLugOo5eIVY3ExzpyKll6GGz4FRgBD2qzN&t=28

📜 Slides: https://bit.ly/cth-rdkit-ugm-2023

🤖 Code/Docs: https://github.com/cthoyt/chembl-downloader

Get started with: pip install chembl-downloader

#cheminformatics #chemoinformatics #chembl #pubchem

my lightning talk from the #RDKitUGM2023 is now on YouTube - all about making your work that uses datasets derived from ChEMBL more reproducible

📺 Video: https://youtu.be/PY-xaoRoSOY?list=PLugOo5eIVY3ExzpyKll6GGz4FRgBD2qzN&t=28

📜 Slides: https://bit.ly/cth-rdkit-ugm-2023

🤖 Code/Docs: https://github.com/cthoyt/chembl-downloader

Get started with: pip install chembl-downloader

#cheminformatics #chemoinformatics #chembl #pubchem