Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility

By Wolf-Dietrich Ihlenfeldt, Yoshimasa Takahashi, H. Abe, S. Sasaki. 1994

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

1. Sunghwan Kim
2. Evan E. Bolton
3. Stephen H. Bryant
4. Lianyi Han
5. F. Long
6. Jie Chen
7. A. Lebedev
8. A. Vagin

Citations in the corpus

• PubChem Substance and Compound databases (2015, methodology): “The mapping from substances to entries in the Compound database is made based on structural hash codes (19,20) calculated for the standardized structures.”
• REFMAC5 dictionary: organization of prior chemical knowledge and guidelines for its use. (2004, methodology): “CORINA can be used with help of the CACTVS (Ihlenfeldt et al., 1994) interface.”
• The PubChem chemical structure sketcher (2009, background): “The underlying toolkit supports a large number of structure file formats, and any of these exchange formats can be used, as well as custom functions to transfer the molecular formula or various line notations such as SMILES, SMARTS, SLN, InChI, JME strings, PubChem Minimols (a compact file format de”
• Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI (2012, methodology): “Ihlenfeldt WD, Takahashi Y, Abe H, Sasaki S: Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility.”