GitHub - mcs07/PubChemPy: Python wrapper for the PubChem PUG REST API.
Python wrapper for the PubChem PUG REST API. Contribute to mcs07/PubChemPy development by creating an account on GitHub.
Finally released a new version of PubChemPy with lots of much-needed fixes. Only took me 8 years (!) to get around to it 😅 - thanks to everyone who filed bug reports and contributed PRs. github.com/mcs07/PubChe... #chemsky #cheminformatics
09.09.2025 18:15 — 👍 21 🔁 5 💬 1 📌 0
NextMove Software | Sugar & Splice
I think Nextmove Sugar & Splice can do this (commercial) www.nextmovesoftware.com/sugarnsplice...
24.07.2025 19:53 — 👍 1 🔁 0 💬 0 📌 0
Welcome: Noel O’Boyle
EMBL-EBI’s new Chemical Biology Resources Team Leader aims to encourage community engagement and explore AI-driven approaches.
Welcome, Noel O’Boyle!
Joining as EMBL-EBI’s new Chemical Resources Team Leader, Noel brings with him a background in chemistry, programming, & data-driven drug discovery 💊
Find out more:
www.ebi.ac.uk/about/news/p...
30.04.2025 10:49 — 👍 22 🔁 5 💬 0 📌 0
This is great! I have been meaning to put together something like this for a while. It would be really nice to wrap this up in a web UI with molecule sketcher and live updates as you sketch.
18.04.2025 19:53 — 👍 4 🔁 0 💬 0 📌 0
Uh oh. Looks like this includes PubChem and the Chemical Identifier Resolver too…
01.03.2025 21:31 — 👍 0 🔁 0 💬 0 📌 0
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky
03.12.2024 07:21 — 👍 97 🔁 29 💬 2 📌 2
Software Scientist at MolSSI
Computational chemist, Professor, Cal Poly SLO. MolSSI Board of Directors. Past Chair ACS COMP.
Building in bio. Prev: @SHV @Nurix_Tx @CivilizationVentures @Stanford @SSBiophysics @vijaypande & Bryant labs. Posts my own🔬🧬🧫🧠💻
Comp bio lab @ Pitt. Makes & applies tools for pharm & basic-science research. Cheminformatics, MD simulations, visualization, computer docking.
A high-performance toolkit for molecular simulation. Visit us at https://openmm.org/ and https://github.com/openmm.
PhD in #chemoinformatics & Chemoinformatics data engineer @ Qubit Pharmaceuticals #compchem #ML (My Views)
Target discovery | Computational Biology | Human Disease Genetics | ML | Cloud computing - @opentargets.org
- @ebi.embl.org
Automated medicinal chemist, flow chemist and general technology geek 🤓👨🔬🤖🧪🇬🇧🇸🇪
PhD student @OPIGlets working on ML methods for small molecule drug design
PhD Candidate Cheminformatics @reymondgroup @DCBPunibern | MSc Chemical Engineering @imperialcollege @UTokyo_News_en | #datascience #AI #drugdiscovery
Studies how proteins wiggle with computers and X-rays
PhD student at EPFL working on generative molecular design | Previously Microsoft AI4Science and AstraZeneca
davidhuang.blog || big on AI, thinks AGI is here already || AI drug discovery, auctions, physicalism in theory and dualism in practice, religion as a solution to the folk theorem || general studies at YouTube || views my own, RS not endorsement
Recovering Chemist, product manager, amateur Python developer, Linux user, interested in Tech, Open Data. Working at the Royal Society of Chemistry - @roysocchem.bsky.social. All opinions are my own.
Science and AI, growing data-driven decision making in a noisy world.
Views aren’t own and do not represent the view of my employer.
Data Scientist in Pharma. I want to read and post about Cheminformatics, Quantum Chemistry, and Machine Learning.
https://github.com/charnley
Research Lead at @valenceai.bsky.social, Adjunct prof at @UMontreal and @Mila_quebec, interested in AI, deep learning, drug discovery, graphs, geometry, biology, chemistry, physics, philosophy, and the origin of life 🧠🦠
Aims to become a crazy scientist 👨🔬
Trying to teach machines (and myself) drug discovery at Valence Labs and Polaris.
www.caswognum.nl
🇳🇱🇨🇦
