Sgroup molfile searching
Top keyword related from Search Engine of sgroup molfile
Top URL related to sgroup molfile
-
1. Dark Corners of the Molfile Specification - Depth-First
depth-first.com
Link: https://depth-first.com/articles/2009/06/10/dark-corners-of-the-molfile-specification-sgroups-and-substructure-abbreviations/
Description: For encoding most specific small molecules, little more is needed than the Atoms block, the Bonds block, and a few properties. To encode higher-level molecular concepts, we need to turn to more advanced molfile features. From the original paper describing them, an Sgroup (substructure group) is: … See more
-
2. MDL MOLfiles, RGfiles, SDfiles, Rxnfiles, RDfiles formats
chemaxon.com
Link: https://docs.chemaxon.com/display/docs/mdl-mol-files.md
Description: WEBM STY - Sgroup type. M SST - Sgroup subtype. M SCN - Sgroup connectivity (head-to-head, head-to-tail or either/unknown) M SAL - atoms that define the Sgroup. M SPA - …
-
3. 2.2.2: Anatomy of a MOL file - Chemistry LibreTexts
libretexts.org
Link: https://chem.libretexts.org/@api/deki/files/112700/MOL_FILE_2.png?revision=1
Description: WEBJul 26, 2022 · Robert Belford. Table of contents. Multiple molecules. Tricky Features. Aromaticity. Conjugate acids and bases. Resonance. Tautomerism. Chirality. Hack-a …
-
4. Ten Reasons to Adopt the V3000 Molfile Format | Depth-First
depth-first.com
Link: https://depth-first.com/articles/2021/11/17/ten-reasons-to-adopt-the-v3000-molfile-format/
Description: WEBNov 17, 2021 · A template is an annotated substructure that can be defined within a V3000 molfile once for unlimited reuse (or no use at all) within the main structure. Template …
-
5. Quick Guide to Creating a Structure-Data File (SD File) for …
fda.gov
Link: https://www.fda.gov/media/151718/download
Description: WEBMar 17, 2023 · An SD File is composed of one or more MOL records each with associated data fields. An SD File is also commonly called an “.sdf”, “SD File”, or just an “SDF” SD …
-
6. Molfiles and compressed molfiles in Marvin - University of …
uwosh.edu
Link: https://uwosh.edu/faculty_staff/gutow/marvin.1/doc/user/mol-csmol-doc.html
Description: WEBM SBL - Sgroup's crossing bonds; M SMT - Sgroup label; M MRV SMA - SMARTS H, X, R, r, a, A properties (Marvin extension) Extended molfiles (V3.0). If the number of atoms …
-
7. 2.5: Structural Data Files - Chemistry LibreTexts
libretexts.org
Link: https://chem.libretexts.org/Courses/Intercollegiate_Courses/Cheminformatics/02%3A_Representing_Small_Molecules_on_Computers/2.05%3A_Structural_Data_Files
Description: WEBAug 21, 2022 · The SDF (Structure Data File) is based on the Molfile and figure represent an SDF file for acetone obtained through the NCI/CADD chemical identifier resolver. …
-
8. Extending the V3000 Molfile Format with User-Specified Collections
depth-first.com
Link: https://depth-first.com/articles/2023/01/11/extending-the-v3000-molfile-format-with-user-specified-collections/
Description: WEBJanuary 11th 2023. Two versions of the widely-used molfile format exist: V2000 and V3000. As noted previously, the V3000 format introduces several capabilities not present in its …
-
9. Molfiles and compressed molfiles in Marvin - ETH Z
ethz.ch
Link: http://eawag-bbd.ethz.ch/marvin/help/formats/mol-csmol-doc.html
Description: WEBMolfile compression. Implicit hydrogens on aromatic nitrogen. Stereo bond information loss without atom coordinates. Multipage molecular document. Coordination compounds and …
