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MOLGEN-CID A Canonizer for Molecules and Graphs Accessible through the Internet
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.540060606openalex-snapshot
Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms
inferredcites →https://doi.org/10.1007/bf01164843openalex-snapshot
An improved method of constructive enumeration of graphs
inferredcites →https://doi.org/10.1007/bfb0089374openalex-snapshot
On Construction and Identification of Graphs
inferredcites →https://doi.org/10.1007/s002160050530openalex-snapshot
MOLecular structure GENeration with MOLGEN, new features and future developments
inferredcites →https://doi.org/10.1016/0098-1354(94)00009-dopenalex-snapshot
Computer generated reaction modelling: Decomposition and encoding algorithms for determining species uniqueness
inferredcites →https://doi.org/10.1016/0196-6774(86)90038-6openalex-snapshot
A compact representation for permutation groups
inferredcites →https://doi.org/10.1016/s0097-8485(99)00092-3openalex-snapshot
Computer based generation of reaction mechanisms for gas-phase oxidation
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
inferredcites →https://doi.org/10.1021/c160017a019openalex-snapshot
A Connectivity Code for Use in Describing Chemical Structures.
inferredcites →https://doi.org/10.1021/cen-v080n048.p033openalex-snapshot
UNIQUE LABELS FOR COMPOUNDS
inferredcites →https://doi.org/10.1021/ci00001a022openalex-snapshot
On using the adjacency matrix power method for perception of symmetry and for isomorphism testing of highly intricate graphs
inferredcites →https://doi.org/10.1021/ci00029a011openalex-snapshot
Computer perception of topological symmetry via canonical numbering of atoms
inferredcites →https://doi.org/10.1021/ci00040a006openalex-snapshot
Unique numbering and cataloging of molecular structures
inferredcites →https://doi.org/10.1021/ci00040a007openalex-snapshot
A reasonable triamantane rearrangement path searched by the selective disource propagation algorithm
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci00062a009openalex-snapshot
Computer translation of IUPAC systematic organic chemical nomenclature. 1. Introduction and background to a grammar-based approach
inferredcites →https://doi.org/10.1021/ci00066a001openalex-snapshot
Canonical indexing and constructive enumeration of molecular graphs
inferredcites →https://doi.org/10.1021/ci00066a002openalex-snapshot
Enhanced algorithm for finding the smallest set of smallest rings
inferredcites →https://doi.org/10.1021/ci010121yopenalex-snapshot
Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures
inferredcites →https://doi.org/10.1021/ci020297fopenalex-snapshot
Application of Chemical Graph Theory for Automated Mechanism Generation
inferredcites →https://doi.org/10.1021/ci60010a014openalex-snapshot
Canonical Numbering and Constitutional Symmetry
inferredcites →https://doi.org/10.1021/ci9502663openalex-snapshot
Principles of the Generation of Constitutional and Configurational Isomers
inferredcites →https://doi.org/10.1021/ci970015popenalex-snapshot
Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments
inferredcites →https://doi.org/10.1090/s0025-5718-1975-0373371-6openalex-snapshot
Estimating the efficiency of backtrack programs
inferredcites →https://doi.org/10.1145/800204.806264openalex-snapshot
Computation with permutation groups
inferredcites →https://doi.org/10.1214/aoms/1177706357openalex-snapshot
On a Characterization of the Triangular Association Scheme
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527627981.ch9openalex-snapshot
Applications of Graph Theory in Chemo‐ and Bioinformatics
inferred← citeshttps://doi.org/10.1002/jcc.21843openalex-snapshot
Indexing molecules with chemical graph identifiers
inferred← citeshttps://doi.org/10.1002/kin.20902openalex-snapshot
Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges
inferred← citeshttps://doi.org/10.1002/qua.24375openalex-snapshot
First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
inferred← citeshttps://doi.org/10.1007/11530084_13openalex-snapshot
Assigning Unique Keys to Chemical Compounds for Data Integration: Some Interesting Counter Examples
inferred← citeshttps://doi.org/10.1016/j.foodchem.2014.04.005openalex-snapshot
Thermal degradation of cloudy apple juice phenolic constituents
inferred← citeshttps://doi.org/10.1021/ac2034216openalex-snapshot
Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral Trees
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01303openalex-snapshot
Ab Initio Machine Learning in Chemical Compound Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00543openalex-snapshot
Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
inferred← citeshttps://doi.org/10.1021/ci049802uopenalex-snapshot
QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points
inferred← citeshttps://doi.org/10.1021/ci600470qopenalex-snapshot
Molecules in Silico: A Graph Description of Chemical Reactions
inferred← citeshttps://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferred← citeshttps://doi.org/10.1109/hpcc.and.euc.2013.154openalex-snapshot
An Efficient Graph Isomorphism Algorithm Based on Canonical Labeling and Its Parallel Implementation on GPU
inferred← citeshttps://doi.org/10.1186/1471-2105-8-105openalex-snapshot
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
inferred← citeshttps://doi.org/10.1517/17460441.2015.1062751openalex-snapshot
Latest advances in molecular topology applications for drug discovery
inferred← citeshttps://doi.org/10.2174/1573409915666190416160350openalex-snapshot
Partial Order in Environmental Chemistry
inferred← citeshttps://doi.org/10.2174/9781608059287114010010openalex-snapshot
MOLGEN 5.0, A Molecular Structure Generator
inferred← citeshttps://doi.org/10.2477/jccj.3.85openalex-snapshot
Molecules in Silico: The Generation of Structural Formulae and Its Applications
inferred← citeshttps://doi.org/10.2477/jccj.6.235openalex-snapshot
On the Recognition of Composed Systems of Stereocenters in Molecular Graph Theory by Wreath Products
inferred← citeshttps://doi.org/10.3390/metabo6020017openalex-snapshot
Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics
inferred← citeshttps://doi.org/10.3866/pku.whxb201512151openalex-snapshot
Progress in Combustion Kinetics
inferred← citeshttps://doi.org/10.48550/arxiv.2012.07502openalex-snapshot
Ab initio machine learning in chemical compound space
inferred← citeshttps://doi.org/10.5120/20576-2982openalex-snapshot
Parallelization of Graph Isomorphism using OpenMP
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