Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent ‘augmented atoms’ in PubChem Compound. PubChem Compound records were fragmented with atom type and bond type definitions identical to those used by Adamson et al. . Incidence was used for ranking, calculated based on 46,605,207 compound records. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelMDL in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent atom types (r = 0) in PubChem. Percentages indicate incidence of the atom type in the respective database: a Substance; and b Compound. Light gray bonds for clarification of connectivity and valence. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Clarification Assay, Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent atom environments with radius r = 1 in PubChem. Percentages indicate incidence of the atom environment in the respective database: a Substance, and b Compound. Light gray structures clarify valence and connectivity. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 atom environments with radius r = 1 unique to Substance and Compound, respectively. Atom environments are ranked by their incidence in the respective database: a Substance, and b Compound. Incidence provided in absolute numbers due to very low corresponding percentages. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent atom environments with radius r = 2 in PubChem. Percentages indicate incidence of the atom environment in the respective database: a Substance; and b Compound. Light gray structures clarify valence and connectivity. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent atom environments with radius r = 2 unique to Substance and Compound, respectively. Atom environments are ranked by their incidence in the respective database: a Substance; and b Compound. Incidence provided in absolute numbers due to very low corresponding percentages. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent atom environments with radius r = 3 in PubChem. Percentages indicate incidence of the atom environment in the respective database: a Substance; and b Compound. Light gray structures clarify valence and connectivity. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Top-10 most frequent atom environments with radius r = 3 unique to Substance. Atom environments ranked by incidence. Incidence provided in absolute numbers due to very low corresponding percentages. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software

Journal: Journal of Cheminformatics

Article Title: PubChem atom environments

doi: 10.1186/s13321-015-0076-4

Figure Lengend Snippet: Atom environments with radius r = 3 unique to Compound. Atom environments ranked by incidence. Incidence provided in absolute numbers due to very low corresponding percentages. Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit .

Article Snippet: Dashed lines indicate aromatic bonds as perceived using the aromaticity model OEAroModelOpenEye in the OpenEye Scientific Software, Inc. OEChem C++ toolkit [ ].

Techniques: Software