Code and data for \"Generative Molecular Design with Steerable and Granular Synthesizability Control\" (currently under review). The repository is available at https://github.com/schwallergroup/saturn (git hash: 468b1f4)
", "funding": [ { "award": { "acronym": "EPFLglobaLeaders", "id": "00k4n6c32::945363", "identifiers": [ { "identifier": "https://cordis.europa.eu/projects/945363", "scheme": "url" } ], "number": "945363", "program": "H2020-EU.1.3.", "title": { "en": "A new PhD training for the next generation of sustainable science leaders" } }, "funder": { "id": "00k4n6c32", "name": "European Commission" } }, { "award": { "id": "00yjd3n13::225147", "number": "225147", "program": "Programmes", "title": { "en": "NCCR Catalysis (phase II)" } }, "funder": { "id": "00yjd3n13", "name": "Swiss National Science Foundation" } } ], "publication_date": "2026-05-29", "publisher": "Zenodo", "resource_type": { "id": "software", "title": { "de": "Software", "en": "Software" } }, "rights": [ { "description": { "en": "The Creative Commons Attribution license allows re-distribution and re-use of a licensed work on the condition that the creator is appropriately credited." }, "icon": "cc-by-icon", "id": "cc-by-4.0", "props": { "scheme": "spdx", "url": "https://creativecommons.org/licenses/by/4.0/legalcode" }, "title": { "en": "Creative Commons Attribution 4.0 International" } } ], "title": "Code for \"Generative Molecular Design with Steerable and Granular Synthesizability Control\"", "version": "468b1f4" }, "parent": { "access": { "owned_by": { "user": "1306920" }, "settings": { "accept_conditions_text": null, "allow_guest_requests": false, "allow_user_requests": false, "secret_link_expiration": 0 } }, "communities": { "default": "085193a3-f31f-4427-95e4-ed2b20ba46b6", "entries": [ { "access": { "member_policy": "open", "members_visibility": "public", "record_submission_policy": "open", "review_policy": "closed", "visibility": "public" }, "children": { "allow": false }, "created": "2021-02-17T14:04:08.209342+00:00", "custom_fields": { "subjects": [ { "id": "euroscivoc:157" }, { "id": "euroscivoc:365" }, { "id": "euroscivoc:363" }, { "id": "euroscivoc:361" }, { "id": "euroscivoc:367" }, { "id": "euroscivoc:1115" }, { "id": "euroscivoc:1085" }, { "id": "euroscivoc:371" }, { "id": "euroscivoc:1121" }, { "id": "euroscivoc:69669548" } ] }, "deletion_status": { "is_deleted": false, "status": "P" }, "id": "085193a3-f31f-4427-95e4-ed2b20ba46b6", "links": {}, "metadata": { "curation_policy": "Must
\nAt least one author is affiliated to NCCR Catalysis research.
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\nThe description of the submitted work is sufficiently detailed. Mere references to external articles or to other external resources are not sufficient descriptions.
\nThe submitted work includes at least a clearly identifiable README file, typically in the root directory. This is not required for works consisting of one single document (e.g., publications, posters, or presentation slides). The README file must include the record DOI or URL so that the downloaded folder can be traced back to its source. The README file should be selected to be previewed in the record.
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\nThe main title is human-readable on the same level as conventional publications: filenames or coded expressions are deprecated. The main title must not be the same as that of the article it refers to. When applicable, use one of the following types of title, or an analogous one:
\nDataset for [related work title]
\nCompound characterization for [related work title]
\nCode for [related work title]
\nIf existing, references to related publications (e.g., article, source code, other datasets, etc.) are specified in the \"Related works\" field. If available, references are designated by their respective DOIs.
\nAny personal and sensitive data has been anonymized.
\nThe submitted work has been cleaned up (e.g., there are no temporary files, no unnecessary empty files or folders, no superfluous file versions, etc.).
\nNCCR Catalysis is acknowledged as follows.
\nIf there is at least some cash financing, the correct NCCR Catalysis Phase is acknowledged in the \"Funding\" section. Searching the phase by name is not returning the correct phase in the top results: it is easier to search with the phase ID, which are reported below for everyone's convenience.
\nPhase I: 180544
\nPhase II: 225147
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\nMolecule information is present, preferably as .mol files.
\nFiles are available in open formats, or in any case formats that can be opened and processed with free software. If proprietary formats are present, the work also includes versions of the files converted to open formats, with the least possible loss of information.
If your laboratory is unable to perform this task, the data steward should ask for the help of the data officer.
The Data Officer, with the help of the Data Stewards, will update the list of accepted and recommended formats below:
| \n Data type \n | \n\n recommended \n | \n\n accepted \n | \n
| \n Nuclear magnetic resonance (NMR) \n | \n\n JCAMP-DX (.jdx) \n | \n\n .fid, bruker \n | \n
| \n Infrared/UV-vis/Raman spectroscopy \n | \n\n JCAMP-DX (.jdx) \n | \n\n .csv \n | \n
| \n X-ray diffraction \n | \n\n .cif \n | \n\n |
| \n Transmission electron microscopy (TEM) \n | \n\n .tiff \n | \n\n |
| \n Gas chromatography flame ionization detector (GC-FID) \n | \n\n .gcd \n | \n\n |
| \n Gas chromatography - mass spectroscopy (GC-MS) \n | \n\n .xms \n | \n\n |
| \n Liquid chromatography-mass spectroscopy (LC-MS) \n | \n\n .raw \n | \n\n |
| \n Electron paramagnetic resonance (EPR) \n | \n\n .dsc, .dta \n | \n\n |
\n
Recommended
\nPermissive licenses are preferred. CC0, CC-BY-4.0, CC-BY-SA-4.0 for data and MIT, BSD, Apache, and L-GPL for code are suggested.
\nAll authors are identified by their ORCID.
\nIf related grants require an acknowledgement, they are listed using “Funding/Grants” fields.
\nThe README file is a plain text file, avoiding proprietary formats such as MS Word whenever possible. Format the readme document so it is easy to understand (e.g., separate important pieces of information with blank lines, rather than having all the information in one long paragraph).
\nThe README file contains clear and detailed information about the work creation (authors, time, place, methodologies, …). Dates are in standardised formats. Suggested format: W3C/ISO 8601 date standard, which specifies the international standard notation of YYYY-MM-DD or YYYY-MM-DDThh:mm:ss.
\nThe README file contains clear and detailed information about content (e.g., file organization and naming, formats, relevant standards, etc.), sharing and access, etc.
\nIf the submission is related to a PhD thesis, the supervisor is specified/mentioned.
\nKeywords are entered as separated fields in the “Keywords and subjects” field.
\nThe information in the dataset is as self-contained as possible, i.e., access to the publication is not necessary to understand the data. This is particularly true for characterization of compounds.
\nThe data and metadata is as structured and standardized as possible. For instance: one folder per compound and one file per spectrum, or grouped in a consistent way into formats such as hdf5.
\n\n
Nice to have
\nREADME files are available for logical “clusters” of data. In many cases, it will be appropriate to create one document for a dataset that has multiple, related, similarly formatted files, or files that are logically grouped together for use (e.g., a collection of Matlab scripts). Sometimes it may make sense to create a README file for a single data file.
\nREADME files are formatted identically and present the information in the same order, using the same terminology.
\n", "description": "Datasets for the NCCR Catalysis program. For submissions please check the about page and the curation policy.", "funding": [ { "award": { "id": "00yjd3n13::180544" }, "funder": { "id": "00yjd3n13" } }, { "award": { "identifiers": [ { "identifier": "https://data.snf.ch/grants/grant/225147", "scheme": "url" } ], "number": "225147", "title": { "en": "NCCR Catalysis (phase II)" } }, "funder": { "id": "00yjd3n13" } } ], "organizations": [ { "id": "05a28rw58" }, { "id": "02s376052" }, { "id": "02kkwkt79" }, { "id": "02js37d36" }, { "id": "02s6k3f65" }, { "id": "02k7v4d05" }, { "id": "02crff812" }, { "id": "05pmsvm27" }, { "id": "02x681a42" }, { "id": "013j2zh96" }, { "id": "03eh3y714" }, { "id": "022fs9h90" }, { "id": "01swzsf04" }, { "id": "019whta54" }, { "id": "03qf6ek79" } ], "page": "
Welcome to the NCCR Catalysis Zenodo Community.
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\n