Wendy Warr
@wendyannewarr.bsky.social
Cheminformatics. Consultant https://www.warr.com. Attendee at many compchem/cheminf meetings. Writer
Hard copy exists but almost everyone gets electronic version.
Contents list and order forms available at www.warr.com. Usual discount for academia and government continues but multi-user license no longer applicable. Look at the significant reduction in prices; >60% off for industry!
Contents list and order forms available at www.warr.com. Usual discount for academia and government continues but multi-user license no longer applicable. Look at the significant reduction in prices; >60% off for industry!
October 7, 2025 at 12:19 PM
Hard copy exists but almost everyone gets electronic version.
Contents list and order forms available at www.warr.com. Usual discount for academia and government continues but multi-user license no longer applicable. Look at the significant reduction in prices; >60% off for industry!
Contents list and order forms available at www.warr.com. Usual discount for academia and government continues but multi-user license no longer applicable. Look at the significant reduction in prices; >60% off for industry!
Reposted by Wendy Warr
Sustainable research through digital lab environments - thats the topic of the new podcast with 2 of our leads/board members.
- What are ELNs – and what can they really do?
- Data as fuel for innovation
- Science vs. business
##chemistry #rdm #research #fairdata #openscience
https://t1p.de/ycxpg
- What are ELNs – and what can they really do?
- Data as fuel for innovation
- Science vs. business
##chemistry #rdm #research #fairdata #openscience
https://t1p.de/ycxpg
October 6, 2025 at 12:59 PM
Sustainable research through digital lab environments - thats the topic of the new podcast with 2 of our leads/board members.
- What are ELNs – and what can they really do?
- Data as fuel for innovation
- Science vs. business
##chemistry #rdm #research #fairdata #openscience
https://t1p.de/ycxpg
- What are ELNs – and what can they really do?
- Data as fuel for innovation
- Science vs. business
##chemistry #rdm #research #fairdata #openscience
https://t1p.de/ycxpg
Certainty Discovery, November 4-5, Frankfurt. I was co-organizer of the Scientific Conference on Day 1 featuring renowned industry speakers discussing the impact of new modalities on therapy discovery. Free to attend but reserve your place now at chemaxon.com/certainty-di....
Certainty Discovery 2025
Join us for the latest Certainty customer summit: Certainty Discovery. This two-day event showcases the combined expertise of Certara, Chemaxon, and their global community of customers, empowering sci...
chemaxon.com
September 26, 2025 at 12:50 PM
Certainty Discovery, November 4-5, Frankfurt. I was co-organizer of the Scientific Conference on Day 1 featuring renowned industry speakers discussing the impact of new modalities on therapy discovery. Free to attend but reserve your place now at chemaxon.com/certainty-di....
@nfdi4chem.de EuroSAMPL2 will use microstate pKa values, pushing the limits of experiment and theory
September 11, 2025 at 11:08 AM
@nfdi4chem.de EuroSAMPL2 will use microstate pKa values, pushing the limits of experiment and theory
@nfdi4chem.de many submissions were not properly documented. small community size and no females.
September 11, 2025 at 11:05 AM
@nfdi4chem.de many submissions were not properly documented. small community size and no females.
@nfdi4chem.de in first EuroSAMPL users had to predict pKa value for SMILES and everyone decided on a FAIR and reproducible score for submissions.
September 11, 2025 at 10:59 AM
@nfdi4chem.de in first EuroSAMPL users had to predict pKa value for SMILES and everyone decided on a FAIR and reproducible score for submissions.
@nfdi4chem.de finally Stefan Kast on EuroSAMPL. intro on the need for use stories. The very recent paper in PCCP has NFDI 4Chem on the cover Stefan gives a short overview of blind challenges
September 11, 2025 at 10:49 AM
@nfdi4chem.de finally Stefan Kast on EuroSAMPL. intro on the need for use stories. The very recent paper in PCCP has NFDI 4Chem on the cover Stefan gives a short overview of blind challenges
@nfdi4chem.de Siebert on self- regulated learning
September 11, 2025 at 10:34 AM
@nfdi4chem.de Siebert on self- regulated learning
@nfdi4chem.de seibert on research skills and research-based learning : 21st century skills
September 11, 2025 at 10:23 AM
@nfdi4chem.de seibert on research skills and research-based learning : 21st century skills
@nfdi4chem.de now Johann-Nikolaus Seibert joins us remotely to discuss chemistry teaching in RDM.
September 11, 2025 at 10:22 AM
@nfdi4chem.de now Johann-Nikolaus Seibert joins us remotely to discuss chemistry teaching in RDM.
September 11, 2025 at 10:15 AM
@nfdi4chem.de NFDI4Chem is involved in
DMP4NFDI
DMP4NFDI
September 11, 2025 at 10:13 AM
@nfdi4chem.de NFDI4Chem is involved in
DMP4NFDI
DMP4NFDI
@nfdi4chem.de second topic is data management plans. CDMO tool required study of user needs. Verbiage on Zenodo. You can get a template to make your own DMP
September 11, 2025 at 10:10 AM
@nfdi4chem.de second topic is data management plans. CDMO tool required study of user needs. Verbiage on Zenodo. You can get a template to make your own DMP
@nfdi4chem.de now a talk about training in research data management (RDM). Twin the trainer material is available
September 11, 2025 at 10:06 AM
@nfdi4chem.de now a talk about training in research data management (RDM). Twin the trainer material is available
@nfdi4chem.de Chemotion training continues and LabMotion. There are training videos for Chemotion . Johannnes gives stats on knowledge base visitors
September 11, 2025 at 9:46 AM
@nfdi4chem.de Chemotion training continues and LabMotion. There are training videos for Chemotion . Johannnes gives stats on knowledge base visitors
@nfdi4chem.de Helpdesk collaborates with other help desks. InChI 1.07.5 handles organometallics. Stereochem will be enhanced in next release.
September 11, 2025 at 9:43 AM
@nfdi4chem.de Helpdesk collaborates with other help desks. InChI 1.07.5 handles organometallics. Stereochem will be enhanced in next release.
@nfdi4chem.de column in Nachrichten aimed at German chemists. Helpdesk stats refelct a success story
September 11, 2025 at 9:41 AM
@nfdi4chem.de column in Nachrichten aimed at German chemists. Helpdesk stats refelct a success story
@nfdi4chem.de Hall of Fame and interviews are on the website. Last Friday of every month the Stammtisch
September 11, 2025 at 9:39 AM
@nfdi4chem.de Hall of Fame and interviews are on the website. Last Friday of every month the Stammtisch
@nfdi4chem.de number of visitors to website increases. FAIR4Chem award has put out another call for applications
September 11, 2025 at 9:37 AM
@nfdi4chem.de number of visitors to website increases. FAIR4Chem award has put out another call for applications
@nfdi4chem.de TA5 is training and conferences and things. Johannes addresses them. the international program already described fits in here. There is an NFDI4Chem newsletter. Also social media. lots of followers but more communication is necessary
September 11, 2025 at 9:35 AM
@nfdi4chem.de TA5 is training and conferences and things. Johannes addresses them. the international program already described fits in here. There is an NFDI4Chem newsletter. Also social media. lots of followers but more communication is necessary
@nfdi4chem.de international activities now summarised including @psdi-uk.bsky.social InChI Trust, RDA, Editors4Chem elixir and more. workshops on sustainable digital chem data standards also supported by Beilstein. Also workshops for ontologies. eosc and FAIR-IMPACT
September 11, 2025 at 8:36 AM
@nfdi4chem.de international activities now summarised including @psdi-uk.bsky.social InChI Trust, RDA, Editors4Chem elixir and more. workshops on sustainable digital chem data standards also supported by Beilstein. Also workshops for ontologies. eosc and FAIR-IMPACT
@nfdi4chem.de building the ChemKG (chemistry knowledge graph) so the search service can be finalised in funding phase 2. vision is to get more detailed . Integrate dialects into one knowledge graph. semantic layer will make data truly AI-ready
September 11, 2025 at 8:18 AM
@nfdi4chem.de building the ChemKG (chemistry knowledge graph) so the search service can be finalised in funding phase 2. vision is to get more detailed . Integrate dialects into one knowledge graph. semantic layer will make data truly AI-ready
@nfdi4chem.de the metadata schema service and MIChI schemas discussed in this talk about the hub
September 11, 2025 at 8:12 AM
@nfdi4chem.de the metadata schema service and MIChI schemas discussed in this talk about the hub
@nfdi4chem.de next Philip and Steffen will talk about evolution of the metadata architecture: the semantic data hub
September 11, 2025 at 8:02 AM
@nfdi4chem.de next Philip and Steffen will talk about evolution of the metadata architecture: the semantic data hub
@nfdi4chem.de pue line to extract metadata and map terms. Bene shows yaml. Input to ELN repo And can search
September 11, 2025 at 8:00 AM
@nfdi4chem.de pue line to extract metadata and map terms. Bene shows yaml. Input to ELN repo And can search