Gerd Blanke
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View article: Transformations in PubChem - Full Dataset
Transformations in PubChem - Full Dataset Open
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymans…
View article: Making the InChI FAIR and sustainable while moving to inorganics
Making the InChI FAIR and sustainable while moving to inorganics Open
The InChI standard facilitates chemical compound identification across platforms, with v1.07 fixing numerous issues and enhancing transparency via GitHub. This update aims to better represent molecular inorganic compounds, addressing previ…
View article: Making the InChI FAIR and sustainable by moving to open-source on GitHub
Making the InChI FAIR and sustainable by moving to open-source on GitHub Open
The InChI (International Chemical Identifier) standard stands as a cornerstone in chemical informatics, facilitating the structure-based identification and exchange of chemical compounds across various platforms and databases. The InChI as…
View article: Making the InChI FAIR and sustainable by moving to open-source on GitHub
Making the InChI FAIR and sustainable by moving to open-source on GitHub Open
The InChI (International Chemical Identifier) standard stands as a cornerstone in chemical informatics, facilitating the structure-based identification and exchange of chemical compounds across various platforms and databases. The InChI as…
View article: Transformations in PubChem - Full Dataset
Transformations in PubChem - Full Dataset Open
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymans…
View article: Transformations in PubChem - Full Dataset
Transformations in PubChem - Full Dataset Open
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymans…
View article: Transformations in PubChem - Full Dataset
Transformations in PubChem - Full Dataset Open
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymans…
View article: Transformations in PubChem - Full Dataset
Transformations in PubChem - Full Dataset Open
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymans…
View article: Transformations in PubChem - Full Dataset
Transformations in PubChem - Full Dataset Open
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymans…
View article: UDM (Unified Data Model) for chemical reactions – past, present and future
UDM (Unified Data Model) for chemical reactions – past, present and future Open
The UDM (Unified Data Model) is an open, extendable and freely available data format for the exchange of experimental information about compound synthesis and testing. The UDM had been initially developed in a collaborative project between…
View article: Analysing a billion reactions with the RInChI
Analysing a billion reactions with the RInChI Open
The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to link information from diverse data sources. How much information can it handle? S…
View article: TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson Open
TUCAN is a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding. Beyond the atomic number, all invariants used in the partitioning of a molecule are exclusively derived from …