The maturity level of chemistry driven by free software has always been a challenge. In professional environments there are mostly proprietary installations that require licences, generate vendor lock-ins and prevent lean data chains. Is there digital chemistry possible based on CC? The landscape is fragmented and with many first-shot initiatives. Often projects are orphaned. How can the implementation ecosystem be stimulated to create a complex but consistent digital twin of all aspects in chemistry? The FAIR data principle is not enough and should be widened to a new level to empower the creation of software systems, not just open source: reward, correct, refact, extend and maintain (CREM). We will present examples of a data science chain from lab digitalization, via analytics up to data science that contain at least some aspects of free software. We discuss more questions like if GitHub should be treated like a real publication, which means for digital chemistry we have to extend the common citation behaviour and add a starvation-hinder. So the domain of digital chemistry is a result of merging the process dimensions of chemistry and IT with adding some new aspects.

Open digital chemistry

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.