Special Interest Groups   Cheminformatics


Topic Replies Created
Cheminformatics SIG Meeting April 11th, Cambridge UK 4 April 3, 2019
‘Morgan’ descriptor : Draw a curve showing the maximum property predictions obtained vs. iteration number. 5 March 5, 2019
Draw a curve showing the maximum property predictions iteration number 3 March 5, 2019
InCHi to a SMILES 10 February 28, 2019
CIR node in stable community contributions, please test 1 February 4, 2019
Chemical Identifier Resolver (CIR) available again 2 January 11, 2019
RDKit Fingerprint node and (CDK) Fingerprints node gives different MACCs keys 4 January 13, 2019
Questions about "from SMILE (or inChiKeys) to PubChem IDs". 3 January 25, 2018
Workflow Corruption, KNIME 3.6 & MOE 7 August 25, 2018
Computational Chemistry Trainee at Idorsia Pharmaceuticals Ltd., Basel area 1 December 11, 2018
How to cluster molecules based on their structure? 4 October 28, 2014
Determining the Number of Condensed Rings 6 September 11, 2018
Workflow to highlight structural alerts/flags for input molecules. 3 November 5, 2018
Tanimoto similarity using count-based fingerprints? 3 September 28, 2018
How to use KNIME for Chemical Structures 2 October 14, 2018
3D-e-Chem Warnings in Linux KNIME 3 July 1, 2018
fast scalable fingerprints 6 June 3, 2018
3D-e-Chem temporary dir for align-IT warning 3 April 12, 2018
Stereochemistry - Identify Meso compounds 2 June 25, 2018
3D-e-Chem Nodes in KNIME for Linux 2 July 18, 2018
Stereocenters 2 June 18, 2018
Analysing Fourier Transform Infra Red Spectroscopy data in KNIME 2 June 29, 2018
ChEMBLdb Connector Error 4 August 20, 2018
SDF Writer US-ASCII charset limit 19 May 30, 2017
CheS-Mapper 6 September 16, 2017
Identify Salts in molecules 2 June 18, 2018
connect a compounds list to an online tool 3 May 4, 2018
SMILEs in Excel 4 February 18, 2015
string to fingerprint 3 April 17, 2018
SAS XPORT file reader / SEND file reader now available in Lhasa community contribution 4 December 5, 2017