WebSep 30, 2024 · 2 Answers. Sorted by: 1. To calculate all the rdkit descriptors, you can use the following code: descriptor_names = list … WebMolecular Weight: 300.05. Component Compounds: CID 2770 (Platinum(II) chloride) CID 222 (Ammonia) CID 23939 (Platinum) CID 313 (Hydrochloric Acid) Dates: Modify . 2024-04-08. Create . 2004-09-16. Cisplatin is the prototype platinum coordination complex classified as an alkylating agent and used intravenously in the treatment of several forms of ...
[Rdkit-discuss] Molecular weight function RDKit - SourceForge
WebSep 1, 2024 · shape-it-rdkit - Gaussian molecular overlap code shape-it (from silicos it) ported to RDKit backend WONKA - Tool for analysis and interrogation of protein-ligand crystal structures OOMMPPAA - Tool for directed synthesis and data analysis based on protein-ligand crystal structures WebGeometrical Descriptors for Molecular Size and Shape. WHIM Descriptors. GETAWAY Descriptors. 3D Autocorrelation Descriptors. 3D-MORSE and RDF Descriptors. EVA and EEVA Descriptors. Conclusions. Citing Literature. Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes. Related; Information; Close Figure Viewer. csudh peoplesoft login
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WebAug 3, 2024 · Average molecular weight is available: select mol_amw ('CCC') > `44.097` It's available in RdKit python: ExactMolWt (Chem.MolFromSmiles ('CC')) 30.04... ExactMolWt … WebApr 8, 2024 · [Rdkit-discuss] Molecular weight function Open-Source Cheminformatics and Machine Learning Brought to you by: glandrum. Summary Files Reviews Support Wiki … WebApr 11, 2024 · Re: [Rdkit-discuss] Molecular weight function. It is probably best to say that it is the sum of atomic weights for the atoms in the molecule, where each element gets an atomic weight computed by summing the products of its isotope atomic weights with the natural fractional abundance of the isotope. For some elements, this is not terribly well ... early shirley bassey songs