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Automatic assignment of chemical connectivity to organic molecules in the Cambridge Structural Database
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0470845015.cra009openalex-snapshot
Stereochemistry: Representation and Manipulation
inferred← citeshttps://doi.org/10.1002/9783527618279.ch8openalex-snapshot
Representation and Manipulation of Stereochemistry
inferred← citeshttps://doi.org/10.1002/bkcs.10334openalex-snapshot
Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three‐Dimensional Geometry
inferred← citeshttps://doi.org/10.1002/chin.199304275openalex-snapshot
ChemInform Abstract: Automatic Assignment of Chemical Connectivity to Organic Molecules in the Cambridge Structural Database.
inferred← citeshttps://doi.org/10.1002/jcc.24309openalex-snapshot
Automatic molecular structure perception for the universal force field
inferred← citeshttps://doi.org/10.1002/prot.20385openalex-snapshot
The key role of atom types, reference states, and interaction cutoff radii in the knowledge‐based method: New variational approach
inferred← citeshttps://doi.org/10.1007/978-1-349-12973-7_4openalex-snapshot
The Castlemaine Project: Development of an AI-based Drug Design Support System
inferred← citeshttps://doi.org/10.1007/978-3-642-02882-3_30openalex-snapshot
Computing Bond Types in Molecule Graphs
inferred← citeshttps://doi.org/10.1007/bf00355047openalex-snapshot
PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2012.11.009openalex-snapshot
Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
inferred← citeshttps://doi.org/10.1016/j.febslet.2006.02.003openalex-snapshot
A complete small molecule dataset from the protein data bank
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.10.010openalex-snapshot
A fast approximate algorithm for determining bond orders in large polycyclic structures
inferred← citeshttps://doi.org/10.1016/j.tcs.2010.12.063openalex-snapshot
Computing bond orders in molecule graphs
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00512openalex-snapshot
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03052openalex-snapshot
Multimodal Bond Reconstruction toward Generative Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00069openalex-snapshot
UNICON: A Powerful and Easy-to-Use Compound Library Converter
inferred← citeshttps://doi.org/10.1021/ci049645zopenalex-snapshot
Correct Bond Order Assignment in a Molecular Framework Using Integer Linear Programming with Application to Molecules Where Only Non-Hydrogen Atom Coordinates Are Available
inferred← citeshttps://doi.org/10.1021/ci049780bopenalex-snapshot
Retrieval of Crystallographically-Derived Molecular Geometry Information
inferred← citeshttps://doi.org/10.1021/ci049915dopenalex-snapshot
On the Perception of Molecules from 3D Atomic Coordinates
inferred← citeshttps://doi.org/10.1021/ci300358copenalex-snapshot
Reading PDB: Perception of Molecules from 3D Atomic Coordinates
inferred← citeshttps://doi.org/10.1021/ci700028wopenalex-snapshot
Automatic Perception of Organic Molecules Based on Essential Structural Information
inferred← citeshttps://doi.org/10.1021/ci960115fopenalex-snapshot
RICONThe Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations
inferred← citeshttps://doi.org/10.1021/ci9603487openalex-snapshot
BALI: Automatic Assignment of Bond and Atom Types for Protein Ligands in the Brookhaven Protein Databank
inferred← citeshttps://doi.org/10.1063/5.0016011openalex-snapshot
Bond order predictions using deep neural networks
inferred← citeshttps://doi.org/10.1093/bioinformatics/btq718openalex-snapshot
Automated bond order assignment as an optimization problem
inferred← citeshttps://doi.org/10.1093/bioinformatics/btr055openalex-snapshot
fconv: format conversion, manipulation and feature computation of molecular data
inferred← citeshttps://doi.org/10.1145/3583780.3614974openalex-snapshot
MPerformer: An SE(3) Transformer-based Molecular Perceptron
inferred← citeshttps://doi.org/10.1186/1471-2105-8-310openalex-snapshot
Setting up a large set of protein-ligand PDB complexes for the development and validation of knowledge-based docking algorithms
inferred← citeshttps://doi.org/10.1186/1758-2946-4-26openalex-snapshot
A rule-based algorithm for automatic bond type perception
inferred← citeshttps://doi.org/10.1186/s13321-018-0293-8openalex-snapshot
PubChem chemical structure standardization
inferred← citeshttps://doi.org/10.1186/s13321-019-0340-0openalex-snapshot
Automated simultaneous assignment of bond orders and formal charges
inferred← citeshttps://doi.org/10.1186/s13321-023-00780-2openalex-snapshot
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
inferred← citeshttps://doi.org/10.26434/chemrxiv.7403630.v2openalex-snapshot
Perception of Chemical Bonds via Machine Learning
inferred← citeshttps://doi.org/10.3390/11040219openalex-snapshot
A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL)
inferred← citeshttps://doi.org/10.6084/m9.figshare.26656354openalex-snapshot
Additional file 1 of A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
inferred← citeshttps://doi.org/10.6084/m9.figshare.26656357openalex-snapshot
Additional file 2 of A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
inferred← citeshttps://doi.org/10.6084/m9.figshare.26656360openalex-snapshot
Additional file 3 of A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
inferred← citeshttps://doi.org/10.6084/m9.figshare.26656363openalex-snapshot
Additional file 4 of A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
inferred← citeshttps://doi.org/10.6084/m9.figshare.7813130openalex-snapshot
Additional file 1 of Automated simultaneous assignment of bond orders and formal charges
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