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Bioisosteric replacement using SMARTS (KNIME and RDKit)
|
|
6
|
65
|
October 16, 2020
|
|
rdkit installation
|
|
1
|
48
|
October 2, 2020
|
|
[bug] RDkit Knime Linux crashes vs Windows non crashes
|
|
2
|
45
|
October 2, 2020
|
|
Taking smiles from pubchem
|
|
2
|
112
|
October 1, 2020
|
|
RDKIT MCS makes KNIME crash
|
|
2
|
58
|
October 1, 2020
|
|
Creating 3D structures for Charged Compounds
|
|
2
|
126
|
September 18, 2020
|
|
Two Component Reaction node + MarvinSketch only works for aryl-aryl coupling
|
|
2
|
159
|
July 31, 2020
|
|
Generating 3D coordinates of compounds with hash and wedge bonds
|
|
3
|
110
|
July 17, 2020
|
|
RDKit + Simple Streaming
|
|
3
|
322
|
June 29, 2020
|
|
R-group Decomposition: Enumerating R-groups in the Core Smarts
|
|
3
|
123
|
June 10, 2020
|
|
Aromatized and Kekulized structures for TPSA calculation
|
|
8
|
141
|
June 10, 2020
|
|
Limitations about molecule size for geometry optimization?
|
|
5
|
382
|
May 18, 2020
|
|
Smarts string unreadable in Knime
|
|
3
|
125
|
May 17, 2020
|
|
RDKit molecule substructure filter
|
|
1
|
108
|
May 15, 2020
|
|
3D alignment of molecule
|
|
2
|
184
|
May 7, 2020
|
|
Having troubles with Reaction nodes again
|
|
5
|
104
|
April 29, 2020
|
|
KNIME crashes when table with RDKit molecule type is inspected
|
|
17
|
171
|
April 23, 2020
|
|
Geometry optimisation fails with MMFF94
|
|
2
|
148
|
March 7, 2020
|
|
Bug in RDKit Substructure Searching nodes
|
|
5
|
153
|
March 3, 2020
|
|
Issues with fingerprints for substructure searching
|
|
2
|
250
|
March 3, 2020
|
|
RDKit Library Loss
|
|
5
|
168
|
March 3, 2020
|
|
Degradation of RDKit Molecule Substructure Filter node?
|
|
11
|
478
|
February 16, 2020
|
|
“RDKit Two Component Reaction” node does not work.
|
|
1
|
205
|
January 13, 2020
|
|
Error to get RDkit from molecule
|
|
21
|
619
|
November 11, 2019
|
|
Fingerprints for proteins
|
|
8
|
365
|
May 9, 2020
|
|
RDKit Nodes causing Knime to crash on Linux
|
|
3
|
207
|
October 23, 2019
|
|
RDkit benchmarking
|
|
5
|
204
|
October 31, 2019
|
|
RDkit molecule catalog filter
|
|
1
|
195
|
September 5, 2019
|
|
Diversity picker - read out when failed
|
|
4
|
197
|
August 13, 2019
|
|
knime crashes when displaying output of RDKit converter
|
|
12
|
566
|
August 5, 2019
|
