Return atom block
Get Compound Features
Generate AP Descriptors
SDF
to list
SDF export function
Convert SMILES (character
) to SDFset
Trim Neighbors
Get Status of a ChemMine Tools Job
SMARTS Search OB
Visualize an SDFset online using ChemMine Tools
Class "SDFset"
generate statistics on sizes of clusters
quickly detect compound duplication in a descriptor database
Database Connections
Fingerprints from descriptor vectors
Get ALl Compound Ids
numBits
Class "APset"
Iinitialize SQL Database
Class "FP"
Find Compounds in Database
Standard atomic weights
Subset SDF/SDFset Objects by Atom Index to Obtain Substructure
Class "SMI"
Frequent Atom Pairs
Add New Features
Class "SDF"
cluster compounds using a descriptor database
Parsing an SDF file and calculate the descriptor for one compound
SDF data blocks to matrix
Molecular property functions
Parallel Batch By Index
Subset a descriptor database and return a sub-database for the selected compounds
APset
to list-style AP database
Return SDF compound IDs
Buffer File Input
Return atom pair component of AP/APset
Class "ExtSDF"
SMI export function
SDF
to list
for AP generation
Explain an atom-pair descriptor or an array of atom-pair descriptors
Jarvis-Patrick Clustering
Exact Mass (Monoisotopic Mass)
Uniquify CMP names
Batch by Index
Fingerprints from OpenBabel
Maximally Dissimilar
Properties from OpenBabel
fptype
Nearest Neighbors
Generate 3D Coords
Fold
Read Atom Pair/Fingerprint Strings
From Nearest Neighbor Matrix
Compute similarity between two compounds using their descriptors
Jarvis Patrick Clustering in C code
Get Compounds From Database
SD file to SDFstr
Enncoding of PubChem Fingerprints
SDF
to SDFstr
Streaming through large SD files
Return header block
Extract Molecules from SD File by Line Index
SDF split function
obmol
PubChem Similarity (Fingerprint) SMILES Search
Subset a SDF and return SDF segements for selected compounds
Viewing of complex objects
Detailed instructions for each ChemMine Tools web tool
SD file to SDFset
SDFstr
to list
Set Priorities
Add Descriptor Type
Class "AP"
SDFset
to list
Class "SMIset"
Bonds, charges and missing hydrogens
Canonical Numbering
By Cluster
Generate Parameters
DB Transaction
Import Compounds from PubChem
List all available ChemMine Tools
Ring and Aromaticity Perception
Obtain the resulting output data from a ChemMine Tools Job
Enumeration of Functional Groups and Atom Neighbors
SMILES file in SMIset
object
visualize clustering result using multi-dimensional scaling
Plot compound structures
Select in Batches
SD file in SDFset
object
Class "FPset"
Class "SDFstr"
Return bond block
Search a descriptor database for compounds similar to query compound
Return data block
Return compound IDs
Parse an SDF file and compute descriptors for all compounds
Launch a Tool on ChemMine Tools
Re-generate 2D Coordinates
Atom pair library
SDFset
to character
Convert SDFset
to SMILES (character
)
Atom pairs stored in APset
object
Buffer Query Results
SDFset
to list with many SDF
Open ChemMine Tools Job in Web Browser
Canonicalize
foldCount
Get Compound Names
String search in SDFset
List Features
Load SDF and SMILES Data
SMILES file to SMIset
Bond Matrices
Find compound by name
draw_sdf
Convert base 64 fingerprints to binary
Fingerprint Search
Class "jobToken"
PubChem Similarity (Fingerprint) Search
Validity check of SDFset