This contribution consists of three parts: 1) SaltRemover: a list of queries for standard salts along with a python function for removing those salts from molecules. This is a standard operation in preparing molecules for storage in a database. 2) FunctionalGroups: a list of queries defining standard functional groups used in chemical synthesis along with a python function for searching for those functional groups in molecules. This is useful in filtering reagents. 3) Feature invariants for Morgan fingerprints: an additional C++ function that allows the RDKit's Morgan fingerprinting algorithm to generate fingerprints similar to the FCFP fingerprints provided by Pipeline Pilot
Natural products are a diverse class of compounds with promising biological properties, such as high...
Introduction This archive file contains scripts and encoded reactions to generate compound librarie...
ccbmlib is a Python package for modeling Tanimoto coefficient distributions for molecular fingerprin...
Funder: European Molecular Biology Laboratory; doi: http://dx.doi.org/10.13039/100013060BACKGROUND: ...
Funder: European Molecular Biology Laboratory; doi: http://dx.doi.org/10.13039/100013060Abstract: Ba...
Background: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit...
Background: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit...
Background: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit...
The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity a...
This work introduces CGRdb2.0─an open-source database management system for molecules, reactions, an...
Lightning talk at 2023 RDKit UGM. Describes work on loading PDB files into RDKit using cif template...
This contribution is the source code for a Java implementation of a number of cheminformatics nodes ...
BACKGROUND: Scripting languages such as Python are ideally suited to common programming tasks in che...
Abstract Background The concept of functional groups forms a basis of organic chemistry, medicinal c...
© 2019 American Chemical Society. There is a renewed interest in computer-aided synthesis planning, ...
Natural products are a diverse class of compounds with promising biological properties, such as high...
Introduction This archive file contains scripts and encoded reactions to generate compound librarie...
ccbmlib is a Python package for modeling Tanimoto coefficient distributions for molecular fingerprin...
Funder: European Molecular Biology Laboratory; doi: http://dx.doi.org/10.13039/100013060BACKGROUND: ...
Funder: European Molecular Biology Laboratory; doi: http://dx.doi.org/10.13039/100013060Abstract: Ba...
Background: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit...
Background: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit...
Background: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit...
The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity a...
This work introduces CGRdb2.0─an open-source database management system for molecules, reactions, an...
Lightning talk at 2023 RDKit UGM. Describes work on loading PDB files into RDKit using cif template...
This contribution is the source code for a Java implementation of a number of cheminformatics nodes ...
BACKGROUND: Scripting languages such as Python are ideally suited to common programming tasks in che...
Abstract Background The concept of functional groups forms a basis of organic chemistry, medicinal c...
© 2019 American Chemical Society. There is a renewed interest in computer-aided synthesis planning, ...
Natural products are a diverse class of compounds with promising biological properties, such as high...
Introduction This archive file contains scripts and encoded reactions to generate compound librarie...
ccbmlib is a Python package for modeling Tanimoto coefficient distributions for molecular fingerprin...