- Reaction Prediction Models: Chapter 14 – Large Language Models
- Reaction Prediction Models: Chapter 13 – Using with ELNs
- Reaction Prediction Models: Chapter 12 – Synthesis Planning Markup
- Reaction Prediction Models: Chapter 11 – Exporting Graphics
- Reaction Prediction Models: Chapter 10 – Training Data
- Reaction Prediction Models: Chapter 9 – Component-Based Reaction Editing
- Reaction Prediction Models: Chapter 8 – Aligned Depiction
- Reaction Prediction Models: Chapter 7 – Backward/Forward Synthesis and Reagents
- Reaction Prediction Models: Chapter 6 – Yield Contours
- Reaction Prediction Models: Chapter 5 – Literature
- Reaction Prediction Models: Chapter 4 – Byproducts, Mapping, Balancing and Roles
- Reaction Prediction Models: Chapter 3 – Confidence
- Reaction Prediction Models: Chapter 2 – Solvents
- Reaction Prediction Models: Chapter 1 – Catalysts
- Reaction Prediction Models: Chapter 0
- Getting ready for ACS San Diego
- WebMolKit 2.0 on GitHub and NPM
- Orangometallics: an inorganic structure resource
- Molecule rendering: the small things
- BioAssay Express is now open source
- WebMolKit: now with Apache for all
- WebMolKit Sketcher
- Call for papers: cheminformatics workflows
- Mixtures: a collection of online presentations
- Coordination InChI for inorganics: now with stereochemistry
- Online mixtures demo, with MInChI generator
- Adding in anti-viral model for COVID-19 predictions
- More cheminformatics from quarantine: reaction transforms and atomic Bayesians
- Cheminformatics from quarantine: some interactive COVID-19 resources
- Mapping drug target ontologies in BioAssay Express: a narrow use case for Excel
- New Molecular Materials Informatics website
- InChI for inorganics
- FAIR Data Hackathon / BioAssay Express
- Overlapping biology: Cell Line Ontology and BRENDA
- Mixtures: extracting from text
- Molecular Notebook with “dark mode”
- Bond Artifacts in SketchEl2, and round-trip MDL Molfile
- Mixtures & cheminformatics
- Adventures with combining PubMed and ChEMBL
- KNIME integration with BioAssay Express
- American Chemical Society meeting: Autumn 2018 Boston
- Online demo of WebMolKit sketcher
- BioIT World Hackathon
- MolPress: more interactivity & reaction importing
- XMDS: direct geometry control & oxidation states
- Two useful features for XMDS: abbreviation naming and RDfile export
- Bond Artifacts: cheminformatics and aesthetics for inorganic structures
- TypeScript and Electron for desktop & web apps (e.g. SketchEl2)
- New items on AppStore: XMDS and MedChem Toolkit
- BioAssay Express: converting annotations into prose
- American Chemical Society meeting: Fall 2017 Washington D.C.
- MolPress with built in sketcher
- XMDS with MolPress
- MolPress: live instance
- SketchEl 2: now a public repository
- American Chemical Society meeting: Spring 2017 San Francisco
- 2017: more with bioassay protocols, and the ACS meeting
- SketchEl2 as an Electron app (web runtime on the desktop)
- BioAssay Express: crowd curation now technically possible
- Browser cheminformatics: WebMolKit & MolPress now public
- MolPress: embedding reactions & tabulated quantity data
- MolPress: collections of structures & data
- Molecules in WordPress: preliminary experiment
- BioAssay Express: models mixing assays & compounds
- BioAssay Express: selecting molecules & plotting against assays
- SAR Table app: new life on the desktop
- BioAssay Express: finding assays (and doing stuff with them)
- Green Solvents app: complete facelift
- BioAssay Express: downloading SAR datasets
- BioAssay Express: now with molecules
- BioAssay Express (a bit of an unveil)
- An overdue status update
- Reaction similarity searching with MolSync
- MolSync reaction searching: atom mapping
- MolSync reaction searching: basic pieces in place
- MolSync site with visual overhaul
- MolSync web structure searching
- MolSync overhaul: back to the web, now with reactions too
- XMDS experiments: quantities, metrics and SVG
- Workflows and pipelining: a visual end-user interface
- Minor side project: PDFBoxLite
- Fullscreen mode in the Green Lab Notebook app
- Tox21 toxicity measurements and PolyPharma
- Adventures with KNIME: pipeline wrapping
- Panel of Bayesian screening for BIA 10-2474
- Composite Bayesian models: latest open source project
- Experiment editing in XMDS: dogfooding time
- Reactions in XMDS
- Breaking radio silence
- MMDS with a news cycle feed (and how to turn it off)
- Structure queries: a bit of attention to editing
- Visualisation of structure-activity models: fudging it with a widget
- XMDS and Mac OS X integration: drag’n’drop and previews
- Some app housecleaning & ACS aftermath
- The PolyPharma app: a mash-up of ideas and technology
- What’s in a name: Molecular Materials
- Inline abbreviations with XMDS
- Closing the collaborative loop: Bayesian models with XMDS, CDD Vault and MMDS
- Always-on R/S and E/Z stereo labels with XMDS
- Aspects and XMDS: higher order metadata for datasheets
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Cheminformatics 2.0 