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Cheminformatics
New post in Cheminformatics
How to determine the Bravais lattice and atom basis vectors from a CIF file?
June 13th, 2022
cheminformatics
crystal-structure
Converting SMILES to .sdf files
June 1st, 2022
cheminformatics
Internal (Z-Matrix) to Cartesian coordinates conversion
June 1st, 2022
cheminformatics
molecular-structure
Finding all Chemical Reactions Given Products and Reactants
June 19th, 2022
synthesis
cheminformatics
reaction-mechanism
stoichiometry
Is there a database on chemical reactions, similar to NIST, but far more complete?
June 23rd, 2022
reference-request
cheminformatics
Portable library to render 2D structural formulas as vector graphics from SMILES or InChI
June 1st, 2022
molecular-structure
cheminformatics
structural-formula
Program that simulates basic reactions in organic chemistry
June 11th, 2022
cheminformatics
organic-chemistry
computational-chemistry
software
Extract all structures of Gaussian 09 molecular dynamics calculation using babel?
June 22nd, 2022
cheminformatics
software
computational-chemistry
Is converting SMARTS to SMILES a "lossless" operation?
June 22nd, 2022
cheminformatics
computational-chemistry
SMILES vs. Graph representation in deep learning
June 1st, 2022
machine-learning
cheminformatics
What databases or repositories are there that have generalized SMILES for functional groups?
June 1st, 2022
notation
databases
cheminformatics
How to calculate hydrogen from SMILES string?
June 1st, 2022
computational-chemistry
cheminformatics
Is there a formula to tell how many conformers of a molecule to generate?
June 19th, 2022
cheminformatics
computational-chemistry
Are there any datasets containing molecules with more than 38 heavy atoms?
June 1st, 2022
machine-learning
quantum-chemistry
computational-chemistry
cheminformatics
databases
How should elements be colored? And how many bonds does an atom have?
June 13th, 2022
computational-chemistry
software
cheminformatics
bond
Is there a way to use free software to convert SMILES strings to structures?
June 23rd, 2022
molecules
structural-formula
cheminformatics
Free API to view 2D representation of Molecules
June 14th, 2022
molecular-structure
structural-formula
cheminformatics
How do I make 3d molecular graphics similar to those shown on Wikipedia?
June 15th, 2022
cheminformatics
molecular-structure
How to get the SMILES of all compounds on PubChem?
June 20th, 2022
aromatic-compounds
cheminformatics
Public API for physical properties
June 1st, 2022
cheminformatics
organic-chemistry
reference-request
Pubchem, InChI, SMILES, and uniqueness
May 24th, 2020
organic-chemistry
nomenclature
cheminformatics
How many unique molecules exist? And how many exist only by synthesis?
June 1st, 2022
cheminformatics
Is it possible to build or embed the SMILES representation of compounds in 3D?
June 11th, 2022
organic-chemistry
cheminformatics
InChIKey generation from InChI
June 1st, 2022
software
cheminformatics
reference-request
computational-chemistry
What is kekulization (in RDKit)?
June 1st, 2022
molecules
cheminformatics
List of functional groups in a molecule
June 1st, 2022
reference-request
cheminformatics
Substructure search with RDKit
June 1st, 2022
molecular-structure
cheminformatics
converting SMILES (or .mol2) to SMARTS
June 24th, 2022
cheminformatics
software
How to convert an XYZ file to Z-matrix?
June 23rd, 2020
cheminformatics
computational-chemistry
software
How do I write a valid CIF, PDB or XYZ file from the coordinates listed below?
June 10th, 2022
cheminformatics
software
crystal-structure
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