{"id":18718027,"url":"https://github.com/rdkit/ugm_2016","last_synced_at":"2025-04-12T13:33:12.650Z","repository":{"id":66047254,"uuid":"71631178","full_name":"rdkit/UGM_2016","owner":"rdkit","description":"Materials from the 2016 RDKit UGM","archived":false,"fork":false,"pushed_at":"2017-01-09T08:40:28.000Z","size":45424,"stargazers_count":39,"open_issues_count":2,"forks_count":21,"subscribers_count":13,"default_branch":"master","last_synced_at":"2025-03-26T08:22:19.995Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Jupyter Notebook","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/rdkit.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2016-10-22T10:04:14.000Z","updated_at":"2025-02-12T10:33:54.000Z","dependencies_parsed_at":"2023-04-26T06:20:17.798Z","dependency_job_id":null,"html_url":"https://github.com/rdkit/UGM_2016","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FUGM_2016","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FUGM_2016/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FUGM_2016/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FUGM_2016/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/rdkit","download_url":"https://codeload.github.com/rdkit/UGM_2016/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248573593,"owners_count":21126865,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-11-07T13:19:09.654Z","updated_at":"2025-04-12T13:33:07.641Z","avatar_url":"https://github.com/rdkit.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# UGM 2016\nMaterials from the 2016 RDKit UGM in Basel.\n\n- - - - - - -\n\n## Lightning Talks\n\n**One central tool for Cheminformatics**\n\nGuillaume Godin\n\nSlides: [Presentations/Godin_OneCentralTool_Lightning.pdf](Presentations/Godin_OneCentralTool_Lightning.pdf)\n\n- - - - - - -\n\n**3D pharmacophores in the RDKit**\n\nNikolaus Stiefl\n\nNotebook: [Notebooks/Stiefl_RDKitPh4FullPublication.ipynb](Notebooks/Stiefl_RDKitPh4FullPublication.ipynb)\n\n- - - - - - -\n\n## Presentations / Tutorials\n\nGreg Landrum\n\nState of the toolkit: [Notebooks/State of the toolkit.distrib.ipynb](Notebooks/State of the toolkit.distrib.ipynb)\n\nWhat's new: [Notebooks/Whats New.ipynb](Notebooks/Whats New.ipynb)\n\nBonus material, not actually from the UGM:\n\nA brief introduction to the RDKit: [Notebooks/Brief Introduction.ipynb](Notebooks/Brief Introduction.ipynb)\n\n- - - - - - -\n**An RDKit-centric intro to git and github**\n\nGreg Landrum and Nadine Schneider\n\nSlides: [Presentations/Landrum_Schneider_GitHub_Git_and_RDKit.pdf](Presentations/Landrum_Schneider_GitHub_Git_and_RDKit.pdf)\n\n- - - - - - -\n**Molecule selectivity prediction for serine proteases**\n\nSimon Ruedisser\n\nNotebook: [Presentations/Ruedisser_SelectivityProteases_talk.ipynb](Presentations/Ruedisser_SelectivityProteases_talk.ipynb)\n\n- - - - - - -\n**Chemically meaningful ring perception: An open-source implementation of the Unique Ring Families approach**\n\nFlorian Flachsenberg\n\nSlides: [Presentations/Flachsenberg_RingDecomposerLib.pdf](Presentations/Flachsenberg_RingDecomposerLib.pdf)\n\n- - - - - - -\n**Boosting RDKit molecular simulations through OpenMM**\n\nPaolo Tosco\n\nSlides: [Presentations/PaoloTosco_OpenMM_RDKit_integration.pdf](Presentations/PaoloTosco_OpenMM_RDKit_integration.pdf)\n\n- - - - - - -\n**Data Pipelines and Mol_Lists: RDKit Tools for the Jupyter Notebook**\n\nAxel Pahl\n\nNotebook: [Notebooks/Pahl_NotebookTools_Tutorial.ipynb](Notebooks/Pahl_NotebookTools_Tutorial.ipynb)\n\n- - - - - - -\n**Matched Molecular Series: Measuring SAR Transferability**\n\nEmanuel Ehmki and Christian Kramer\n\nSlides: [Presentations/Ehmki_and_KramerMatchedMolecularSeries.pdf](Presentations/Ehmki_and_KramerMatchedMolecularSeries.pdf)\n\n- - - - - - -\n**How to develop RDKit nodes for KNIME workflows**\n\nManuel Schwarze\n\nSlides: [Presentations/Schwarze_RDKit_UGM_Oct_2016_How_to_Develop_New_RDKit_Nodes.pdf](Presentations/Schwarze_RDKit_UGM_Oct_2016_How_to_Develop_New_RDKit_Nodes.pdf)\n\n- - - - - - -\n**Five not-so-easy pieces: Tautomers, nucleic acids, inorganics, reactions, and SMIRKS**\n\nRoger Sayle\n\nSlides: [Presentations/Sayle_RDKitTautomers.pdf](Presentations/Sayle_RDKitTautomers.pdf)\n\n- - - - - - -\n**The origin of three dimensionality in drug-like molecules**\n\nNathan Brown\n\nSlides: [Presentations/Brown_OriginsOf3D.pdf](Presentations/Brown_OriginsOf3D.pdf)\n\n- - - - - - -\n**The Novartis Chemical Universe - Searching astronomically large spaces**\n\nBrian Kelley\n\nSlides: [Presentations/BrianKelley-NovartisChemicalUniverse.pdf](Presentations/BrianKelley-NovartisChemicalUniverse.pdf)\n\n- - - - - - -\n**Higher Quality Chemical Depictions: Lessons Learned and Advice**\n\nJohn Mayfield\n\nSlides: [Presentations/JohnMayfield_Depiction.pdf](Presentations/JohnMayfield_Depiction.pdf)\n\n- - - - - - -\n**Faster similarity queries using RDKit, binary fingerprints and relational databases**\n\nRiccardo Vianello\n\nSlides: [Presentations/Vianello_FasterSimilarityQueries.pdf](Presentations/Vianello_FasterSimilarityQueries.pdf)\n\n- - - - - - -\n**QSAR/ML tutorial**\n\nNikolas Fechner\n\nNotebooks:\n - [Part 1](Tutorials/Part1_Toy_data_example_and_overfitting_risks.ipynb)\n - [Part 2](Tutorials/Part2_Descriptors_and_regression.ipynb)\n - [Part 3](Tutorials/Part3_Fingerprints_and_classification.ipynb)\n\n- - - - - - -\n**Implementing RDKit nodes for KNIME**\n\nManuel Schwarze\n\nSlides: [Presentations/Schwarze_RDKit_UGM_Oct_2016_Workshop_Writing_RDKit_KNIME_Nodes_Hands-On.pdf](Presentations/Schwarze_RDKit_UGM_Oct_2016_Workshop_Writing_RDKit_KNIME_Nodes_Hands-On.pdf)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Frdkit%2Fugm_2016","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Frdkit%2Fugm_2016","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Frdkit%2Fugm_2016/lists"}