Edited by:
Matteo Floris
[ Editor ]
Edited by:
rajarshi guha
[ Editor ]
How to map CAS numbers to ATC codes?
By:
Miquel Duran
How to do a 3D flexible molecular superposition?
Edited by:
Egon Willighagen
[ Admin ]
Calculating NMR proton-proton coupling constants?
Edited by:
Egon Willighagen
[ Admin ]
STITCH and, for instance, DrugBank consistency on protein interactions?
Edited by:
Egon Willighagen
[ Admin ]
how does CDK calculate formal charge?
Edited by:
Noel O'Boyle
[ Admin ]
How to reorder a SMILES string to have specific first and final atoms?
Edited by:
Karol M. Langner
[ Editor ]
Metropolis Monte Carlo Search
Edited by:
Kyle Lutz
[ Editor ]
Are there any opensource tools that allow you to evaluate 2 fields within an SDF file?
Edited by:
Prashanth Athri
How do I evaluate the effectiveness of molecular similarity methods?
Edited by:
Noel O'Boyle
[ Admin ]
periodicity of a torsion bond
Edited by:
Noel O'Boyle
[ Admin ]
unknown SMARTS strings
Edited by:
Mikhail Rybalkin
[ Editor ]
quick SMARTS question
Edited by:
Noel O'Boyle
[ Admin ]
determine whether aliphatic or aromatic
Edited by:
Noel O'Boyle
[ Admin ]
AMBER torsion multiple params.
Edited by:
wdiwdi
[ Editor ]
Structure to name
Edited by:
Mark J. Williamson
Torsions in GAFF force field
Edited by:
Matteo Floris
[ Editor ]
Structure queries for substructure and similarity search benchmarking
Edited by:
Iain Wallace
Converting from compound name to chemical structure
By:
Eric Jang
Understanding the GAFF Force Field
Edited by:
Antoni Valencia
Can CDK automatically assign formal charges to an SDF?
Edited by:
Vladimir Chupakhin
[ Editor ]
which force field to use in docking
Edited by:
Eric Jang
TINKER error calculating energy of small .xyz file (Amber99)
Edited by:
Joerg Kurt Wegner
[ Editor ]
Source code for tanimoto similarity based on flat file input?
Edited by:
wdiwdi
[ Editor ]