Generate Training and Test Data
Information
 
Status
Success
 
User
16606
Elapsed Time
00:00:12
Start
09/17/22 18:14:36
Finish
09/17/22 18:14:48
Server Name
AbdusemiAbduweli
DS Version
19.1.0.18287
PP Version
19.1.0.1963
DS Client Version
19.1.0.18287
Server Ports
9944 (9943)
OS Distribution
Windows
OS Version
10.0.22000
Memory Total
23.85 GB
Memory Free
12.45 GB
Summary
Data split: 457 in training set, 114 in test set.
Split Analysis
Functional classed extended connectivity Fingerprint (FCFP_6)
Atom type extended connectivity Fingerprint (ECFP_6)
Functional class Path-Based Fingerprint (FPFP_6)
Atom Type Path-Based Fingerprint (EPFP_6)
Results
Test Set
Training Set
Parameters
Protocol Settings
Protocol.pr_xml
 
Input Ligands
dataset-AI-2.sd
Split Method
Random
Random Number Seed
31415926
 
Training Set Percentage
80
Use Properties
PredefinedSet
Predefined Set
ALogP
Molecular_Weight
Num_H_Donors
Num_H_Acceptors
Num_RotatableBonds
Num_Atoms
Num_Rings
Num_AromaticRings
Num_Fragments
Molecular_PolarSurfaceArea
User Set
Clustering Options
Average Number per Cluster
Number of Clusters
20
Maximum Distance
Center Selection Method
MaximumDissimilarity
Recenter Clusters
No
Recenter Count
2
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