Special Interest Groups   Cheminformatics


Topic Replies Activity
Online course question 3 May 29, 2020
Is it possible to do reactions without knowledge of the possible products 2 May 6, 2020
Workflow Corruption, KNIME 3.6 & MOE 12 April 24, 2020
Good workflow for optimizing structure geometry? 7 April 30, 2020
3D-e-Chem GPCRdb "Item could not be found on GPCRDB server" 6 April 15, 2020
Estimation of cell permeability 2 March 18, 2020
Binary Scorer v2: Matthews Correlation coefficient and Youden's statistic added 2 March 10, 2020
Strange behavior of 3D-e-Chem Pharmacophore from Molecule Node 6 March 3, 2020
Chemical Identifier Resolver (CIR) available again 5 January 28, 2020
Silicos-it 3D-d-Chem installation failed 4 January 27, 2020
Feature request: Remove Empty Rows: Option to remove/retain missing value cells 20 January 27, 2020
pharmacophore fingerprints 3 December 2, 2019
Fragment molecules to sidechains 3 November 28, 2019
Tanimoto similarity for pairs of compounds 16 November 12, 2019
ArrayIndexOutOfBounds exception on RXN to RInChi node 6 November 8, 2019
3D-e-Chem Pharmacophores viewer (Dislplays only the first molecule with pharmacophore) 5 November 15, 2019
Workflow to add Hydrogene on SMILES 2 October 22, 2019
Column Rename node doesn't convert chemical structures to String 6 August 24, 2019
small molecule clustering and linking the online zinc15 database to search similar compounds to cluster representative 4 February 21, 2020
Workflow to highlight structural alerts/flags for input molecules. 4 July 2, 2019
Reactions plugin released to Lhasa Limited's trusted community contribution 3 June 12, 2019
Cheminformatics SIG Meeting April 11th, Cambridge UK 4 April 8, 2019
‘Morgan’ descriptor : Draw a curve showing the maximum property predictions obtained vs. iteration number. 5 March 11, 2019
Draw a curve showing the maximum property predictions iteration number 3 March 7, 2019
InCHi to a SMILES 10 March 5, 2019
CIR node in stable community contributions, please test 1 February 4, 2019
RDKit Fingerprint node and (CDK) Fingerprints node gives different MACCs keys 4 January 21, 2019
Questions about "from SMILE (or inChiKeys) to PubChem IDs". 3 January 11, 2019
Computational Chemistry Trainee at Idorsia Pharmaceuticals Ltd., Basel area 1 December 11, 2018
How to cluster molecules based on their structure? 4 November 20, 2018