Work done with @julianpollmann.bsky.social at @zdd-hsd.bsky.social
Code:
- Central functionalities are now pip installable --> github.com/matchms/chemap
- Notebooks for experiments --> github.com/florian-huber/molecular_fingerprint_comparisons
#openscience #opensource #cheminformatics #python
Code:
- Central functionalities are now pip installable --> github.com/matchms/chemap
- Notebooks for experiments --> github.com/florian-huber/molecular_fingerprint_comparisons
#openscience #opensource #cheminformatics #python
GitHub - matchms/chemap: Library for computing molecular fingerprint based similarities as well as dimensionality-reduction-based chemical space visualizations.
Library for computing molecular fingerprint based similarities as well as dimensionality-reduction-based chemical space visualizations. - matchms/chemap
github.com
February 27, 2026 at 3:17 PM
Work done with @julianpollmann.bsky.social at @zdd-hsd.bsky.social
Code:
- Central functionalities are now pip installable --> github.com/matchms/chemap
- Notebooks for experiments --> github.com/florian-huber/molecular_fingerprint_comparisons
#openscience #opensource #cheminformatics #python
Code:
- Central functionalities are now pip installable --> github.com/matchms/chemap
- Notebooks for experiments --> github.com/florian-huber/molecular_fingerprint_comparisons
#openscience #opensource #cheminformatics #python
Our fingerprint analysis work has now been published 🎉
--> link.springer.com/article/10.1...
Also check out our small helper library #chemap
--> github.com/matchms/chemap
(work together with @julianpollmann.bsky.social)
#cheminformatics #openscience #Python
--> link.springer.com/article/10.1...
Also check out our small helper library #chemap
--> github.com/matchms/chemap
(work together with @julianpollmann.bsky.social)
#cheminformatics #openscience #Python
Count your bits: fingerprint benchmarking to assess broad chemical space representation - Journal of Cheminformatics
Quantifying molecular similarity is a cornerstone of cheminformatics, underpinning applications from virtual screening and nearest-neighbor search to chemical space visualization and the evaluation of...
link.springer.com
June 30, 2026 at 8:53 AM
Our fingerprint analysis work has now been published 🎉
--> link.springer.com/article/10.1...
Also check out our small helper library #chemap
--> github.com/matchms/chemap
(work together with @julianpollmann.bsky.social)
#cheminformatics #openscience #Python
--> link.springer.com/article/10.1...
Also check out our small helper library #chemap
--> github.com/matchms/chemap
(work together with @julianpollmann.bsky.social)
#cheminformatics #openscience #Python
7/
Finally, we built a helper Python library: #chemap for handling all the different fingerprint types and variants (including unfolded and frequency-folded), and also allows fast fingerprint and score computations.
Contributions/Feedback are very welcome!
--> github.com/matchms/chemap
Finally, we built a helper Python library: #chemap for handling all the different fingerprint types and variants (including unfolded and frequency-folded), and also allows fast fingerprint and score computations.
Contributions/Feedback are very welcome!
--> github.com/matchms/chemap
June 30, 2026 at 8:53 AM
7/
Finally, we built a helper Python library: #chemap for handling all the different fingerprint types and variants (including unfolded and frequency-folded), and also allows fast fingerprint and score computations.
Contributions/Feedback are very welcome!
--> github.com/matchms/chemap
Finally, we built a helper Python library: #chemap for handling all the different fingerprint types and variants (including unfolded and frequency-folded), and also allows fast fingerprint and score computations.
Contributions/Feedback are very welcome!
--> github.com/matchms/chemap
Hi Daniel, yes I noticed too, so I added an Issue there and was planing to push some fixes next week. In the meantime we use a modified version (in chemap). I would add you to the PR?
February 28, 2026 at 3:21 PM
Hi Daniel, yes I noticed too, so I added an Issue there and was planing to push some fixes next week. In the meantime we use a modified version (in chemap). I would add you to the PR?