BLOSUM100 Matrix for 20 Amino Acids
CPSA Descriptors for 20 Amino Acids calculated by Discovery Studio
Atom-Centred Fragments Descriptors for 20 Amino Acids calculated by Dragon
3D-MoRSE Descriptors for 20 Amino Acids calculated by Dragon
BLOSUM50 Matrix for 20 Amino Acids
Burden Eigenvalues Descriptors for 20 Amino Acids calculated by Dragon
2D Autocorrelations Descriptors for 20 Amino Acids calculated by Dragon
BLOSUM45 Matrix for 20 Amino Acids
BLOSUM62 Matrix for 20 Amino Acids
BLOSUM80 Matrix for 20 Amino Acids
All 2D Descriptors for 20 Amino Acids calculated by Dragon
PAM250 Matrix for 20 Amino Acids
Information Indices Descriptors for 20 Amino Acids calculated by Dragon
Get DNA/RNA Sequences from Genbank by GI ID
Frequent Atom Pairs
cluster compounds using a descriptor database
PAM30 Matrix for 20 Amino Acids
Standard atomic weights
Jarvis-Patrick Clustering
Toolkit for Compound-Protein Interaction in Drug Discovery
Calculates the Number of Amino Acids Descriptor
2D Descriptors for 20 Amino Acids calculated by MOE 2011.10
Eigenvalue-Based Indices Descriptors for 20 Amino Acids calculated by Dragon
Functional Group Counts Descriptors for 20 Amino Acids calculated by Dragon
Molecular Properties Descriptors for 20 Amino Acids calculated by Dragon
Topological Descriptors for 20 Amino Acids calculated by Dragon
Parallellized Protein Sequence Similarity Calculation based on Sequence Alignment
GETAWAY Descriptors for 20 Amino Acids calculated by Dragon
Atom pair library
Geometrical Descriptors for 20 Amino Acids calculated by Dragon
PAM120 Matrix for 20 Amino Acids
Topological Charge Indices Descriptors for 20 Amino Acids calculated by Dragon
Calculate the Extended Molecular Fingerprints (in Complete Format)
The Basic Kmer Descriptor
The Increment Of Diversity Descriptors
The Pseudo Dinucleotide Composition Descriptor
Calculate the Graph Molecular Fingerprints (in Compact Format)
Calculates All the Molecular Descriptors in the BioMedR Package at Once
Nearest Neighbors
Protein Sequence Similarity Calculation based on Gene Ontology (GO) Similarity
Connectivity Indices Descriptors for 20 Amino Acids calculated by Dragon
A Variety of Descriptors Combining Surface Area and Partial Charge Information
3D Descriptors for 20 Amino Acids calculated by MOE 2011.10
Walk and Path Counts Descriptors for 20 Amino Acids calculated by Dragon
Protein Similarity Calculation based on Gene Ontology (GO) Similarity
WHIM Descriptors for 20 Amino Acids calculated by Dragon
The Trinucleotide-based Auto Covariance Descriptor
Meta Information for the 20 Amino Acids
Scales-Based Descriptors with 20+ classes of Molecular Descriptors
CTD Descriptors - Transition
Generalized Scales-Based Descriptors derived by Factor Analysis
Scales-Based Descriptors derived by Principal Components Analysis
(with Gap Support)
Edge Adjacency Indices Descriptors for 20 Amino Acids calculated by Dragon
Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Compact Format)
Parallellized Protein/DVA Sequence Similarity Calculation based on Sequence Alignment
extrDrugIPMolecularLearning
Calculates the Descriptor that Evaluates the Ionization Potential
Calculate the MACCS Molecular Fingerprints (in Complete Format)
Descriptor that Calculates the LogP Based on a Simple Equation
Using the Number of Carbons and Hetero Atoms
Conjoint Triad Descriptor
Conjoint Triad Descriptor (with Customized Amino Acid Classification Support)
Generalized Scales-Based Descriptors derived by Principal Components Analysis
Descriptor Characterizing the Mass Distribution of the Molecule.
Generating Interaction Descriptors
BCUT -- Eigenvalue Based Descriptor
PAM40 Matrix for 20 Amino Acids
CTD Descriptors - Distribution (with Customized Amino Acid Classification Support)
CTD Descriptors - Transition (with Customized Amino Acid Classification Support)
Calculate The Basic Kmer Feature Vector
kohonen object
Compute PSSM (Position-Specific Scoring Matrix) for given protein sequence
Profile-based protein representation derived by PSSM
(Position-Specific Scoring Matrix) and auto cross covariance
id_x_s function for make_kmer_vec
Protein Sequence Segmentation
Check if the DNA sequence are in the 4 default types
Protein Sequence Alignment for Two Protein Sequences
Protein/DNA Sequence Similarity Calculation based on Gene Ontology (GO) Similarity
Read Protein Sequences in PDB Format
The Reverse chars
diversity function for make_kmer_vec
The Dinucleotide-based Auto Covariance Descriptor
Calculate the Atom Pair Fingerprints
Check if the protein sequence's amino acid types are the 20 default types
Generalized AA-Properties Based Scales Descriptors
Generalized Scales-Based Descriptors derived by Multidimensional Scaling
Calculate the Graph Molecular Fingerprints (in Complete Format)
CTD Descriptors - Distribution
Constitutional Descriptors for 20 Amino Acids calculated by Dragon
Calculate the E-State Molecular Fingerprints (in Complete Format)
Fingerprints from descriptor vectors
Amino Acid Properties Based Scales Descriptors (Protein Fingerprint)
with Gap Support
Retrieve Drug Molecules in MOL and SMILES Format from Databases
Dipeptide Composition Descriptor
Calculate the Hybridization Molecular Fingerprints (in Compact Format)
Protein/DNA Similarity Calculation based on Gene Ontology (GO) Similarity
Quasi-Sequence-Order (QSO) Descriptor
Calculate the Standard Molecular Fingerprints (in Complete Format)
Profile-based protein representation derived by PSSM
(Position-Specific Scoring Matrix)
Calculate the Standard Molecular Fingerprints (in Compact Format)
RDF Descriptors for 20 Amino Acids calculated by Dragon
Topological Descriptor Characterizing the Carbon Connectivity
in Terms of Hybridization
generate statistics on sizes of clusters
PAM70 Matrix for 20 Amino Acids
AAindex Data of 544 Physicochemical and Biological Properties
for 20 Amino Acids
OptAA3d.sdf - 20 Amino Acids Optimized with MOE 2011.10 (Semiempirical AM1)
Retrieve Protein Sequence in various Formats from Databases
Calculates the Moreau-Broto Autocorrelation Descriptors using Partial Charges
The Pseudo K-tupler Composition Descriptor
extrDrugKappaShapeIndices
Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices
Calculate Holistic Descriptors Described by Todeschini et al.
Amino Acid Composition Descriptor
Randic Molecular Profiles Descriptors for 20 Amino Acids calculated by Dragon
Generalized BLOSUM and PAM Matrix-Derived Descriptors
Calculate the E-State Molecular Fingerprints (in Compact Format)
Sequence-Order-Coupling Numbers
Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format)
Parallelized Drug Molecule Similarity Search by
Molecular Fingerprints Similarity or Maximum Common Substructure Search
2D descriptors of bcl2
visualize clustering result using multi-dimensional scaling
Calculate Drug Molecule Similarity Derived by Molecular Fingerprints
Pseudo Amino Acid Composition Descriptor
Auto Cross Covariance (ACC) for Generating Scales-Based Descriptors
of the Same Length
The Cross-Validation of Classification and Regression models using Partial Least Squares
Tripeptide Composition Descriptor
Plot self-organising map
Amphiphilic Pseudo Amino Acid Composition Descriptor
extrDrugHybridizationComplete
Calculate the Hybridization Molecular Fingerprints (in Complete Format)
extrDrugHybridizationRatio
Descriptor that Characterizing Molecular Complexity
in Terms of Carbon Hybridization States
Calculate the PubChem Molecular Fingerprints (in Complete Format)
Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7
The Dinucleotide-based Auto-cross Covariance Descriptor
The Trinucleotide-based Auto-cross Covariance Descriptor
Moran Autocorrelation Descriptor
Random Forest Cross-Valdidation for feature selection
Geary Autocorrelation Descriptor
Plots compound structure(s) for molecules stored in SDF and SDFset containers
The Dinucleotide-based Cross Covariance Descriptor
Calculates Atom Additive logP and Molar Refractivity Values Descriptor
Descriptor that Counts the Number of Occurrences of the E-State Fragments
The Trinucleotide-based Cross Covariance Descriptor
Calculate the PubChem Molecular Fingerprints (in Compact Format)
Read Protein/DNA Sequences in FASTA Format
The Cross-Validation of Classification and Regression models using Random Forest
Calculate the Extended Molecular Fingerprints (in Compact Format)
extrDrugShortestPathComplete
Calculate the Shortest Path Molecular Fingerprints (in Complete Format)
CTD Descriptors - Composition
CTD Descriptors - Composition (with Customized Amino Acid Classification Support)
Calculate the MACCS Molecular Fingerprints (in Compact Format)
Read Molecules from SMILES Files and Return Parsed Java
Molecular Object or Plain Text List
Normalized Moreau-Broto Autocorrelation Descriptor
Calculate the Shortest Path Molecular Fingerprints (in Compact Format)
Protein/DNA Sequence Alignment for Two Protein Sequences
SD file in SDFset
object
Read Molecules from SDF Files and Return Parsed Java Molecular Object