Whilst there are a number of chemistry aware spreadsheets Vortex, Stardrop, Datawarrior, InstantJChem, molsoft etc. many people still use Excel or Google sheets. Vexo is
Tag: cheminformatics
Programme A Day in the Life of a Chief Data Science Officer: Making Data-Driven Decisions in Drug Discovery Layla Hosseini-Gerami, Ignota Labs https://www.ignotalabs.ai Targeting the
Checkmol is a command-line utility program which reads molecular structure files in different formats and analyzes the input molecule for the presence of various functional groups
Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after
In a previous post I illustrated how to download PubChem and create a local searchable database using a Jupyter notebook. I also included a vortex/python
Abstract submission is now open for the 8th RSC-CICAG/BMCS Artificial Intelligence in Chemistry Meeting. Details of the meeting are here https://www.rscbmcs.org/events/aichem8/ You can submit abstracts
PubChem is an invaluable source of information about 99 million molecules accessible via a website or programmatically. PubChem is an open chemistry database at the National Institutes
Mychem is a chemoinformatics extension for MySQL that provides a set of functions that handles chemical data stored in a database. Mychem is based on
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
The next Cambridge Cheminformatics Network meeting is on Feb 19th at the Cambridge Crystallographic Data Centre (CCDC), it will start at 4 pm and finish