├── Agenda.pdf ├── Notebooks └── Greg_WhatsNew.ipynb ├── Presentations ├── 202409_RDKitUGM_poster_taka.pdf ├── Andrews-Morger_Effiris.pdf ├── Daff_RDKitOnRDS.pdf ├── Dehaen_LACAN.pdf ├── Evangelidis_AI-ffinity_drug_design_by_NMR-AI.pdf ├── Gerebtzoff_HumanPKPrediction.pdf ├── Greg_StateOfTheToolkit.pdf ├── Jensen_TransitionMetals.pdf ├── Kiener_RDKit_Chemical_Registration.pdf ├── OleinikovasV_PLINDER.pdf ├── Orsi_GA_peptides.pdf ├── Pineda_Rusty_RDKit.pdf ├── Pirie_DCLV.pdf ├── Rizhinashvili_MMP_UMAP_WebGPU.pdf ├── Sayle_RDKitClustering.pdf ├── Sicho_PuttingMolecularGeneratorsToPractice.pdf ├── Stenta_CATLAS.pdf ├── Tosco_Copy_paste_demo.mp4 ├── Tosco_Excel_demo.mp4 ├── Tosco_RDKit_Office_Add-In.pdf ├── Tosco_RGDHighlightsAsInBlogPost.html ├── Vianello_MolStandardize_Pipeline.pdf ├── Wagner_OpenFF.pdf └── Wagner_OpenFF_notebook_repo.md ├── README.md └── logistics2024.pdf /Agenda.pdf: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- 1 | Just linking the notebook+materials repo to avoid polluting the conference repo with all my demo files. 2 | 3 | Notebook and input files: https://github.com/openforcefield/rdkit_ugm_2024_demo 4 | Recording of notebook execution (no audio): https://www.youtube.com/watch?v=4F1LWKn2c2s 5 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # RDKit UGM 2024 2 | 3 | - **When**: 11-13 September 4 | - **Where**: Zurich, Switzerland 5 | - **Organizer**: Sereina Riniker 6 | 7 | More information, logistics details, can be found in the logistics PDF. 8 | -------------------------------------------------------------------------------- /logistics2024.pdf: -------------------------------------------------------------------------------- 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