re.edugen.wiley.com

ChemDB Web Interface Index

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Predict the mapping o...

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ChemDB Web Interface Index | re.edugen.wiley.com Reviews

<META> DESCRIPTION

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Predict the mapping o...

<META> KEYWORDS

1 tools

2 smi2depict

3 babel

4 reaction processor

5 generate product libraries

6 pattern match counter

7 pattern count screen

8 msfragment

9 mass2structure

10 protein target predictor

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tools,smi2depict,babel,reaction processor,generate product libraries,pattern match counter,pattern count screen,msfragment,mass2structure,protein target predictor,datasets,chemical datasets,publications,bioinformatics,molecules,chemicalsearch,molpro

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ChemDB Web Interface Index | re.edugen.wiley.com Reviews

https://re.edugen.wiley.com

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Predict the mapping o...

INTERNAL PAGES

re.edugen.wiley.com

1

Smi2Depict: Generate 2D Images from Molecule Files

http://re.edugen.wiley.com/cgibin/Smi2DepictWeb.py

Smi2Depict: Generate 2D Images from Molecule Files. C1ccccc1O CCCCN 0 NC(O)C(=O)O 1 CCCCO 2 CCCCC(=O)O 3 OCCCCCN 4 O/C=C N 5 CC=CC(=O)O 6 OCC[C@H](O)CC 7.

2

Reaction Explorer: Synthesis Explorer and Mechanism Explorer Reaction Tutorial System

http://re.edugen.wiley.com/cgibin/tutorial/ReactionTutorialSetupWeb.py

Reaction Explorer: Synthesis Explorer and Mechanism Explorer Reaction Tutorial System. Reaction Explorer is an interactive system for learning and practicing reactions, syntheses and mechanisms in organic chemistry, with advanced support for the automatic generation of random problems, curved-arrow mechanism diagrams, and inquiry-based learning. As they are currently the exclusive distributor of Reaction Explorer for higher-education organic chemistry courses. Exclusive distributor of Reaction Explorer f...

3

ChemDB Web Interface Index

http://re.edugen.wiley.com/cgibin/BabelWeb.py

Babel: Molecule Format Converter. SMI - SMILES, Absolute. CAN - Canonical SMILES. ISM - Isomeric SMILES. SDF - MDL SD File. MDL - MDL Mol File. MOL2 - Tripos Sybyl mol2 file. MOL2H - Sybyl mol2 with explicit hydrogens. PDB - Protein Databank PDB file. BIN - Old Style OEBinary. MF - Molecular Formula (Hill order). XYZ - XMol XYZ format. FASTA - FASTA protein sequence. MOPAC - MOPAC file format(s). OEB - New Style OpenEye OEBinary. SMI - SMILES, Absolute. CAN - Canonical SMILES. ISM - Isomeric SMILES.

4

ReactionProcessor: SMIRKS Based Product Library Generation

http://re.edugen.wiley.com/cgibin/reaction/ReactionProcessorWeb.py

ReactionProcessor: SMIRKS Based Product Library Generation. SMI - SMILES, Absolute. CAN - Canonical SMILES. ISM - Isomeric SMILES. SDF - MDL SD File. MDL - MDL Mol File. MOL2 - Tripos Sybyl mol2 file. MOL2H - Sybyl mol2 with explicit hydrogens. PDB - Protein Databank PDB file. BIN - Old Style OEBinary. MF - Molecular Formula (Hill order). XYZ - XMol XYZ format. FASTA - FASTA protein sequence. MOPAC - MOPAC file format(s). OEB - New Style OpenEye OEBinary. SMI - SMILES, Absolute. CAN - Canonical SMILES.

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ChemDB Web Interface Index

Generate 2D images from SMILES. Convert between molecule file formats. Count functional groups (sub-structures). Screen molecules by functional group count. Fragment molecules for mass spec analysis. Search ChemDB by monoisotopic mass and substructure filtering. Predict activities of small molecules against a large set of protein targets. Datasets for training and testing machine learning and other algorithms. Relevant scientific articles published by our team. 23, 2348-2351 (2007). Predict the mapping o...

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