rdkit Search Results


rdkit  (KNIME GmbH)
90
KNIME GmbH rdkit
Rdkit, supplied by KNIME GmbH, 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/rdkit/10__1016_slash_j__ailsci__2024__100096-41-13-16?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
rdkit - by Bioz Stars, 2026-08
90/100 stars
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rdkit descriptors calculation node  (KNIME GmbH)
90
KNIME GmbH rdkit descriptors calculation node
Rdkit Descriptors Calculation Node, supplied by KNIME GmbH, 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/rdkit/10__1186_slash_s13321___016___0162___2-143-22-27?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
rdkit descriptors calculation node - by Bioz Stars, 2026-08
90/100 stars
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rdkit fingerprint  (KNIME GmbH)
90
KNIME GmbH rdkit fingerprint
Rdkit Fingerprint, supplied by KNIME GmbH, 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/rdkit/10__4038_slash_cjs__v53i2__8262-45-18-20?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
rdkit fingerprint - by Bioz Stars, 2026-08
90/100 stars
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rdkit  (SourceForge net)
90
SourceForge net rdkit
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Rdkit, 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/rdkit/pmc06472484-91-35-10?v=SourceForge+net
Average 90 stars, based on 1 article reviews
rdkit - by Bioz Stars, 2026-08
90/100 stars
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rdkit 2018.09.01  (KNIME GmbH)
90
KNIME GmbH rdkit 2018.09.01
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Rdkit 2018.09.01, supplied by KNIME GmbH, 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/rdkit/pmc07610918-175-12-6?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
rdkit 2018.09.01 - by Bioz Stars, 2026-08
90/100 stars
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rdkit knime integration  (KNIME GmbH)
90
KNIME GmbH rdkit knime integration
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Rdkit Knime Integration, supplied by KNIME GmbH, 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/rdkit/pm36297432-393-4-15?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
rdkit knime integration - by Bioz Stars, 2026-08
90/100 stars
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rdkit  (OpenEye Scientific Software Inc)
90
OpenEye Scientific Software Inc rdkit
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Rdkit, supplied by OpenEye Scientific Software Inc, 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/rdkit/10__1186_slash_1758___2946___5___s1___p36-3-18-11?v=OpenEye+Scientific+Software+Inc
Average 90 stars, based on 1 article reviews
rdkit - by Bioz Stars, 2026-08
90/100 stars
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log p calculated using rdkit  (ChemAxon LLC)
90
ChemAxon LLC log p calculated using rdkit
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Log P Calculated Using Rdkit, supplied by ChemAxon LLC, 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/rdkit/pm37449459-130-30-37?v=ChemAxon+LLC
Average 90 stars, based on 1 article reviews
log p calculated using rdkit - by Bioz Stars, 2026-08
90/100 stars
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canonical smiles form rdkit knime (version 4.1.3)  (KNIME GmbH)
90
KNIME GmbH canonical smiles form rdkit knime (version 4.1.3)
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Canonical Smiles Form Rdkit Knime (Version 4.1.3), supplied by KNIME GmbH, 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/rdkit/pm39163972-89-25-22?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
canonical smiles form rdkit knime (version 4.1.3) - by Bioz Stars, 2026-08
90/100 stars
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rdkit tool  (RStudio)
90
RStudio rdkit tool
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Rdkit Tool, supplied by RStudio, 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/rdkit/pmc07453374-144-17-20?v=RStudio
Average 90 stars, based on 1 article reviews
rdkit tool - by Bioz Stars, 2026-08
90/100 stars
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rdkit implementation  (KNIME GmbH)
90
KNIME GmbH rdkit implementation
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Rdkit Implementation, supplied by KNIME GmbH, 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/rdkit/pmc04068864-38-15-27?v=KNIME+GmbH
Average 90 stars, based on 1 article reviews
rdkit implementation - by Bioz Stars, 2026-08
90/100 stars
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cansarchem_rdkit  (ChemAxon LLC)
90
ChemAxon LLC cansarchem_rdkit
Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.
Cansarchem Rdkit, supplied by ChemAxon LLC, 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/rdkit/pmc09148294-313-19-24?v=ChemAxon+LLC
Average 90 stars, based on 1 article reviews
cansarchem_rdkit - by Bioz Stars, 2026-08
90/100 stars
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Image Search Results


Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.

Journal: Journal of computer-aided molecular design

Article Title: D3R Grand Challenge 3: Blind Prediction of Protein-Ligand Poses and Affinity Rankings

doi: 10.1007/s10822-018-0180-4

Figure Lengend Snippet: Top 3 submissions, based on Kendall’s τ, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.

Article Snippet: 0.23 , docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py , ensemble of receptors chosen via pocketome. , J. Sunseri/D. Koes , University of Pittsburgh , vshma.

Techniques: Software

Top 3 submissions, based on Matthews correlation coefficient, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.

Journal: Journal of computer-aided molecular design

Article Title: D3R Grand Challenge 3: Blind Prediction of Protein-Ligand Poses and Affinity Rankings

doi: 10.1007/s10822-018-0180-4

Figure Lengend Snippet: Top 3 submissions, based on Matthews correlation coefficient, for each affinity ranking challenge. Submission ID in bold font indicates a method that used machine learning. See for details.

Article Snippet: 0.23 , docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py , ensemble of receptors chosen via pocketome. , J. Sunseri/D. Koes , University of Pittsburgh , vshma.

Techniques: Software