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java code for generating stereo-aware hose codes (SourceForge net)

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SourceForge net java code for generating stereo-aware hose codes

13 C prediction done <t>in</t> <t>nmrshiftdb2</t> for a compound with several chiral centers, using the stereo <t>HOSE</t> code. The predictions for atoms 1 and 2 are different. For atom 1, nmrshiftdb2 warns about an unusually wide range of possible values, indicating a wrong assignment. The four compounds which are used for the prediction are shown inset. The HOSE code used for atom 1 is C –4; HHHC (@ CCC / HCC , HHC , HHH /@ CCC , HHC , HH &), for atom 2 it is C –4; HHHC (@ CCC / HCC , HHH , HHC /@ CCC , HHC , HH &). The atoms marked with the red circles are used for the prediction. They are chemically equivalent, and the value 19.7 on the left and 31.7 on the right is not in line with the other assignments.

Java Code For Generating Stereo Aware Hose Codes, supplied by SourceForge net, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/generator+code/pmc06648302-191-5-10?v=SourceForge+net
Average 90 stars, based on 1 article reviews

java code for generating stereo-aware hose codes - by Bioz Stars, 2026-08

90/100 stars

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Article Title: Stereo-Aware Extension of HOSE Codes

Journal: ACS Omega

doi: 10.1021/acsomega.9b00488

13 C prediction done in nmrshiftdb2 for a compound with several chiral centers, using the stereo HOSE code. The predictions for atoms 1 and 2 are different. For atom 1, nmrshiftdb2 warns about an unusually wide range of possible values, indicating a wrong assignment. The four compounds which are used for the prediction are shown inset. The HOSE code used for atom 1 is C –4; HHHC (@ CCC / HCC , HHC , HHH /@ CCC , HHC , HH &), for atom 2 it is C –4; HHHC (@ CCC / HCC , HHH , HHC /@ CCC , HHC , HH &). The atoms marked with the red circles are used for the prediction. They are chemically equivalent, and the value 19.7 on the left and 31.7 on the right is not in line with the other assignments.

Figure Legend Snippet: 13 C prediction done in nmrshiftdb2 for a compound with several chiral centers, using the stereo HOSE code. The predictions for atoms 1 and 2 are different. For atom 1, nmrshiftdb2 warns about an unusually wide range of possible values, indicating a wrong assignment. The four compounds which are used for the prediction are shown inset. The HOSE code used for atom 1 is C –4; HHHC (@ CCC / HCC , HHC , HHH /@ CCC , HHC , HH &), for atom 2 it is C –4; HHHC (@ CCC / HCC , HHH , HHC /@ CCC , HHC , HH &). The atoms marked with the red circles are used for the prediction. They are chemically equivalent, and the value 19.7 on the left and 31.7 on the right is not in line with the other assignments.

Techniques Used:

13 C prediction done in nmrshiftdb2 for a compound with several chiral centers, using the standard HOSE code. The predictions for atoms 1 and 2 are identical. For atoms 1 and 2, nmrshiftdb2 warns about an unusually wide range of possible values. This is due to the inclusion of shifts for both positions and does not reveal the wrong assignment. Some of the compounds used for the prediction are shown inset, altogether 76 structures are found. The HOSE code used for the search is C –4; C ( CCC / HCC , HHC , HHH / CCC , HHC , HH &). They include the structures from Figure , in which two atoms are considered equivalent. More compounds are found, including (third row) compounds with no stereospecification, where both atoms are used for the prediction.

Figure Legend Snippet: 13 C prediction done in nmrshiftdb2 for a compound with several chiral centers, using the standard HOSE code. The predictions for atoms 1 and 2 are identical. For atoms 1 and 2, nmrshiftdb2 warns about an unusually wide range of possible values. This is due to the inclusion of shifts for both positions and does not reveal the wrong assignment. Some of the compounds used for the prediction are shown inset, altogether 76 structures are found. The HOSE code used for the search is C –4; C ( CCC / HCC , HHC , HHH / CCC , HHC , HH &). They include the structures from Figure , in which two atoms are considered equivalent. More compounds are found, including (third row) compounds with no stereospecification, where both atoms are used for the prediction.

Techniques Used:

Figure Legend Snippet: Comparison of the Standard and Stereo HOSE Codes of Two Stereoisomers

Techniques Used: Comparison

Figure Legend Snippet: Comparison of the Prediction Results in nmrshiftdb2 Using Standard and Stereo HOSE Codes