https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
A topological descriptor combining distance and adjacency information
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
K-nearest neighbours classifier. Can select appropriate value of K based on cross-validation.
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Lipinski Rule of Five
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of atoms
https://apps.ideaconsult.net/nanoreg1/algorithm/
MOPAC
Fri Mar 29 06:35:34 EET 2024
MOPAC: optimizes 3D structure (starting structure by Balloon)
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Hydrogen Bond donors
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Builds a model with all dependencies
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of aromatic atoms
Not So Naive Bayes: Aggregating One-Dependence Estimators doi:10.1007/s10994-005-4258-6
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
Structure2D
Fri Mar 29 06:35:34 EET 2024
Generates 2D coordinates
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Difference between atomic polarizabilities of all bonded atoms
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Chi chain descriptor
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
IB1-type classifier. Uses a simple distance measure to find the training instance closest to the given test instance, and predicts the same class as this training instance.
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Molecular Distance Edge
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
Classification: Decision rules PART
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
BCUT descriptors
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree:ISS Functional groups
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: Mahalanobis distance
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
MolecularWeight
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
MACCS Fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Largest chain
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Characterizing the mass distribution of the molecule
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Prediction of logP based on the number of carbon and hetero atoms
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Topological descriptor characterizing the carbon connectivity
Naive Bayes classifier
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Jaoa Gama (2004). Functional Trees. Machine Learning, Vol. 55(3),
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Hydrogen Bond acceptors
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
PubChem Fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
The graph diameter D is defined as the largest vertex eccentricity in the graph
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Site Of Metabolism Estimator (SOME) Bioinformatics (2009) 25(10):1251-1258.
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Michael acceptors
Partial Least Squares ISBN:0952866625
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
pKa Prediction doi:10.1021/ci8001815
https://apps.ideaconsult.net/nanoreg1/algorithm/
Logistic regression
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Chi path cluster descriptor
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Principal Component Analysis
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Verhaar scheme for predicting toxicity mode of action
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Extended Cramer rules
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Benigni/Bossa rules for carcinogenicity and mutagenicity
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Eye irritation
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
MaximumDiameter
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
ZagrebIndex
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Cramer rules
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Vertex adjacency information (magnitude)
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
START biodegradation and persistence plug-in
https://apps.ideaconsult.net/nanoreg1/algorithm/
Multilayer Perceptron
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
A fragment count descriptor that uses e-state fragments
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Classification: Decision table
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
TPSA descriptor
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
DMNBtext: Discriminative Multinomial Naive Bayes classifier
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Calls a remote service
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Revised Cramer Decision Tree
Least median squared linear regression. ISBN-13:978-0471488552
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
Hidden Naive Bayes doi:10.1109/TKDE.2008.234
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
Structure quality workflow
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: Fingerprints, Missing fragments
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: ILSI/Kroes decision tree for TTC
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Protein binding
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
WEKA
Bayes Network learning using various search algorithms and quality measures.
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Skin irritation
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
CrossSectionalDiameter
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: Fingerprints, Tanimoto distance to a consensus fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Wiener Path number and Wiener Polarity Number
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Largest Pi system
Classification: Decision tree J48
WEKA
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Fragment complexity
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
Generate InChI
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
InChI 1.03
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
EState Fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Volume descriptor.
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Replaces the current structure with the preferred one
Pace Regression http://hdl.handle.net/10289/2131
WEKA
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: Cityblock distance
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: PCA ranges
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Find
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
DRAGON6 descriptors
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of aromatic bonds
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Chi path descriptor
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of atoms in the longest aliphatic chain
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Moment of inertia and radius of gyration
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of rotatable bonds
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Verhaar scheme (modified) for predicting toxicity mode of action
WEKA
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
A Library for Large Linear Classification
Voted Perceptron algorithm doi:10.1023/A:1007662407062
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Clustering: k-means
SMO: Sequential Minimal Optimization algorithm for training a Support Vector classifier
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
WEKA
Winnow and Balanced Winnow algorithms doi:10.1007/BF00116827
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
Constructs random forest. doi:10.1023/A:1010933404324
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Saturation Checker verifier
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
Generate fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Tautomers generator
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
SmartCYP: Cytochrome P450-Mediated Drug Metabolism
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
FMF descriptor characterizing complexity of a molecule.
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Sleeps for 'delay' milliseconds, returns 'dataset_uri' or 'model_uri', specified on input. For testing purposes
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: DNA binding
https://apps.ideaconsult.net/nanoreg1/algorithm/
WWW_FORM
Fri Mar 29 06:35:34 EET 2024
Human experts input
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of pathways and assays in OpenPhacts
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: nonparametric density estimation
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
CPSA descriptor
https://apps.ideaconsult.net/nanoreg1/algorithm/
MOPAC
Fri Mar 29 06:35:34 EET 2024
MOPAC: optimizes 3D structure (starting structure by OpenBabel)
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
WHIM descriptors
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Atomic polarizabilities
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
ATS autocorrelation descriptor charge
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
ALogP
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: Euclidean distance
Bayesian Logistic Regression. doi:10.1198/004017007000000245
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
Generate SMARTS accelerator data
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Reports the fraction of sp3 carbons to sp2 carbons
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: In vitro mutagenicity (Ames test) alerts by ISS
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
Generate structure keys
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
The number of basic groups.
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Chi cluster descriptor
https://apps.ideaconsult.net/nanoreg1/algorithm/
COVERAGE_SERIALIZED
Fri Mar 29 06:35:34 EET 2024
Applicability domain: Leverage
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Evaluates length over breadth descriptors
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of bonds
https://apps.ideaconsult.net/nanoreg1/algorithm/
WWW_FORM
Fri Mar 29 06:35:34 EET 2024
VEGA models
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
ATS autocorrelation descriptor mass
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
OECD Categories
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Extended Fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
Generate atomenvironments
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Multinomial Naive Bayes classifier
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
MOPAC
Fri Mar 29 06:35:34 EET 2024
MOPAC: optimizes 3D structure
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Substructure Fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
The number of acidic groups.
https://apps.ideaconsult.net/nanoreg1/algorithm/
Fri Mar 29 06:35:34 EET 2024
Isotonic Regression
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Petitjean shape indices
https://apps.ideaconsult.net/nanoreg1/algorithm/
Regression: Linear regression
WEKA
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Number of each amino acid in an atom container
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
SizeDiameter
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
ATS autocorrelation descriptor polarizability
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Structure Alerts for the in vivo micronucleus assay in rodents
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Kekulization verifier
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Weighted path descriptors (Randic) characterizing molecular branching.
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Hybridization Fingerprints
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
XLogP
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
MOPAC descriptors (Energy, EHOMO, ELUMO,etc.)
https://apps.ideaconsult.net/nanoreg1/algorithm/
SMOreg: Sequential Minimal Optimization algorithm for training a Support Vector regression
Fri Mar 29 06:35:34 EET 2024
WEKA
https://apps.ideaconsult.net/nanoreg1/algorithm/
JAVA_CLASS
Fri Mar 29 06:35:34 EET 2024
ToxTree: Skin sensitisation alerts (M. Cronin)
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
AtomTypes verifier
https://apps.ideaconsult.net/nanoreg1/algorithm/
WEKA
Fri Mar 29 06:35:34 EET 2024
Kier and Hall kappa molecular shape indices
WEKA
Fri Mar 29 06:35:34 EET 2024
https://apps.ideaconsult.net/nanoreg1/algorithm/
Radial Basis Function network