openbabel-devel
Thread
Date
Earlier messages
Later messages
Messages by Thread
Re: [OpenBabel-Devel] Modest Proposal - Gen3D won't do conformer searching
David van der Spoel
Re: [OpenBabel-Devel] Modest Proposal - Gen3D won't do conformer searching
Stefano Forli
Re: [OpenBabel-Devel] Modest Proposal - Gen3D won't do conformer searching
Geoffrey Hutchison
[OpenBabel-Devel] Implementation of s-type Slater orbitals in open babel
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Implementation of s-type Slater orbitals in open babel
Noel O'Boyle
Re: [OpenBabel-Devel] Implementation of s-type Slater orbitals in open babel
Geoffrey Hutchison
Re: [OpenBabel-Devel] Implementation of s-type Slater orbitals in open babel
Mohammad Mehdi Ghahremanpour
[OpenBabel-Devel] Invalidation of aromaticity flags
Noel O'Boyle
Re: [OpenBabel-Devel] Invalidation of aromaticity flags
Noel O'Boyle
Re: [OpenBabel-Devel] [Open Babel] print UFF parameters
Geoffrey Hutchison
[OpenBabel-Devel] Getting SMILES Atom Order data
Geoffrey Hutchison
Re: [OpenBabel-Devel] Getting SMILES Atom Order data
Noel O'Boyle
Re: [OpenBabel-Devel] Getting SMILES Atom Order data
Naruki Yoshikawa
Re: [OpenBabel-Devel] Getting SMILES Atom Order data
Noel O'Boyle
Re: [OpenBabel-Devel] Getting SMILES Atom Order data
Craig James
[OpenBabel-Devel] GSoC project introduction - Fast, Efficient Fragment-Based Coordinate Generation
Naruki Yoshikawa
Re: [OpenBabel-Devel] GSoC project introduction - Fast, Efficient Fragment-Based Coordinate Generation
Noel O'Boyle
Re: [OpenBabel-Devel] GSoC project introduction - Fast, Efficient Fragment-Based Coordinate Generation
Stefano Forli
[OpenBabel-Devel] Need for a stop-gap 2.4.2 release.
Geoffrey Hutchison
Re: [OpenBabel-Devel] Need for a stop-gap 2.4.2 release.
Noel O'Boyle
Re: [OpenBabel-Devel] Need for a stop-gap 2.4.2 release.
Michael Banck
[OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
David Hall
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
David Koes
Re: [OpenBabel-Devel] Proposal to require test cases
David van der Spoel
Re: [OpenBabel-Devel] Proposal to require test cases
Geoffrey Hutchison
Re: [OpenBabel-Devel] Proposal to require test cases
Dominik 'Rathann' Mierzejewski
Re: [OpenBabel-Devel] Proposal to require test cases
Dominik 'Rathann' Mierzejewski
Re: [OpenBabel-Devel] Proposal to require test cases
David van der Spoel
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
David van der Spoel
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
David Koes
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to require test cases
Koes, David
Re: [OpenBabel-Devel] Proposal to require test cases
Noel O'Boyle
[OpenBabel-Devel] compilation error of developing version
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] compilation error of developing version
Noel O'Boyle
Re: [OpenBabel-Devel] compilation error of developing version
Mohammad Mehdi Ghahremanpour
[OpenBabel-Devel] Different ADF Outputs
Patrick Avery
Re: [OpenBabel-Devel] Different ADF Outputs
Geoffrey Hutchison
Re: [OpenBabel-Devel] Different ADF Outputs
Patrick Avery
[OpenBabel-Devel] OBResidue::GetNum() and negative sequence numbers
Stefano Forli
[OpenBabel-Devel] Proposal: Store reactions as annotated molecules
Noel O'Boyle
[OpenBabel-Devel] First pass at converting Open Babel wiki to Jekyll
Geoffrey Hutchison
Re: [OpenBabel-Devel] First pass at converting Open Babel wiki to Jekyll
Noel O'Boyle
Re: [OpenBabel-Devel] First pass at converting Open Babel wiki to Jekyll
Geoffrey Hutchison
[OpenBabel-Devel] OpenBabel applying for Google Summer of Code
Geoffrey Hutchison
Re: [OpenBabel-Devel] Release 3.0
Geoffrey Hutchison
Re: [OpenBabel-Devel] Release 3.0
David Koes
Re: [OpenBabel-Devel] Release 3.0
Noel O'Boyle
Re: [OpenBabel-Devel] Release 3.0
Koes, David
Re: [OpenBabel-Devel] Release 3.0
Noel O'Boyle
Re: [OpenBabel-Devel] Release 3.0
Geoffrey Hutchison
Re: [OpenBabel-Devel] Release 3.0
Stefano Forli
Re: [OpenBabel-Devel] Release 3.0
Geoffrey Hutchison
[OpenBabel-Devel] OBStereo
Geoffrey Hutchison
Re: [OpenBabel-Devel] OBStereo
Geoffrey Hutchison
[OpenBabel-Devel] Performance tests
Noel O'Boyle
[OpenBabel-Devel] 24PullRequests and "simple issues"
Geoffrey Hutchison
[OpenBabel-Devel] calculate descriptor of all molecules contained in .sdf file (pybel)
tegar16216
[OpenBabel-Devel] Migrating from MediaWiki
Geoffrey Hutchison
Re: [OpenBabel-Devel] Migrating from MediaWiki
Noel O'Boyle
Re: [OpenBabel-Devel] [Open Babel] Migrating from MediaWiki
Stefano Forli
[OpenBabel-Devel] Version number on master
Noel O'Boyle
Re: [OpenBabel-Devel] Version number on master
Maciek Wójcikowski
Re: [OpenBabel-Devel] Version number on master
Geoffrey Hutchison
Re: [OpenBabel-Devel] Version number on master
Noel O'Boyle
[OpenBabel-Devel] Support for OBReaction in Python
Noel O'Boyle
[OpenBabel-Devel] Append molecular formula and molecular weight to SMILES format list
RicardoMBorges via OpenBabel-Devel
Re: [OpenBabel-Devel] Append molecular formula and molecular weight to SMILES format list
Noel O'Boyle
Re: [OpenBabel-Devel] Append molecular formula and molecular weight to SMILES format list
RicardoMBorges via OpenBabel-Devel
[OpenBabel-Devel] Pybel versus PyBEL
Noel O'Boyle
[OpenBabel-Devel] Ring conformations from builder
Stefano Forli
Re: [OpenBabel-Devel] Ring conformations from builder
Geoffrey Hutchison
Re: [OpenBabel-Devel] Ring conformations from builder
Stefano Forli
Re: [OpenBabel-Devel] Ring conformations from builder
Geoffrey Hutchison
[OpenBabel-Devel] Reading multiple charge types from Gaussian output
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Geoffrey Hutchison
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Geoffrey Hutchison
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Geoffrey Hutchison
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Reading multiple charge types from Gaussian output
Geoffrey Hutchison
[OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] pull request for an old patch
Noel O'Boyle
Re: [OpenBabel-Devel] pull request for an old patch
Noel O'Boyle
Re: [OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] pull request for an old patch
Noel O'Boyle
Re: [OpenBabel-Devel] pull request for an old patch
Geoffrey Hutchison
Re: [OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] pull request for an old patch
Noel O'Boyle
Re: [OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] pull request for an old patch
Geoffrey Hutchison
Re: [OpenBabel-Devel] pull request for an old patch
Mohammad Mehdi Ghahremanpour
[OpenBabel-Devel] Isotope table
Noel O'Boyle
Re: [OpenBabel-Devel] Isotope table
Geoffrey Hutchison
[OpenBabel-Devel] JSON parsing of elements
Noel O'Boyle
Re: [OpenBabel-Devel] JSON parsing of elements
Matt Swain
Re: [OpenBabel-Devel] JSON parsing of elements
Noel O'Boyle
[OpenBabel-Devel] Output of charge to sdf file or inchi
David van der Spoel
Re: [OpenBabel-Devel] Output of charge to sdf file or inchi
Geoffrey Hutchison
[OpenBabel-Devel] Reading molecular coordinates in standard orientation
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Reading molecular coordinates in standard orientation
David van der Spoel
[OpenBabel-Devel] Explicit "implicit hydrogen" count and kekulisation now merged
Noel O'Boyle
[OpenBabel-Devel] Appveyor tests
Noel O'Boyle
Re: [OpenBabel-Devel] Appveyor tests
Maciek Wójcikowski
Re: [OpenBabel-Devel] Appveyor tests
Noel O'Boyle
Re: [OpenBabel-Devel] Appveyor tests
Noel O'Boyle
Re: [OpenBabel-Devel] Appveyor tests
Maciek Wójcikowski
Re: [OpenBabel-Devel] Appveyor tests
Noel O'Boyle
Re: [OpenBabel-Devel] Appveyor tests
Maciek Wójcikowski
Re: [OpenBabel-Devel] Appveyor tests
Maciek Wójcikowski
Re: [OpenBabel-Devel] Appveyor tests
Maciek Wójcikowski
Re: [OpenBabel-Devel] Appveyor tests
Noel O'Boyle
Re: [OpenBabel-Devel] Appveyor tests
Maciek Wójcikowski
[OpenBabel-Devel] how to minimize molecular structure energy by AM1 forcefield
Yalda
Re: [OpenBabel-Devel] how to minimize molecular structure energy by AM1 forcefield
Noel O'Boyle
[OpenBabel-Devel] Pybel and pip install problems
Noel O'Boyle
Re: [OpenBabel-Devel] Pybel and pip install problems
Geoffrey Hutchison
[OpenBabel-Devel] GSoC project introduction - C.C. web repository
Nitish Garg
Re: [OpenBabel-Devel] [Rdkit-devel] GSoC project introduction - C.C. web repository
Brian Kelley
Re: [OpenBabel-Devel] [Rdkit-devel] GSoC project introduction - C.C. web repository
Browning Nicholas John
Re: [OpenBabel-Devel] [Rdkit-devel] GSoC project introduction - C.C. web repository
Geoffrey Hutchison
Re: [OpenBabel-Devel] GSoC project introduction - C.C. web repository
Noel O'Boyle
Re: [OpenBabel-Devel] GSoC project introduction - C.C. web repository
Nitish Garg
[OpenBabel-Devel] FYI, Implicit hydrogens and kekulization branch
Noel O'Boyle
Re: [OpenBabel-Devel] FYI, Implicit hydrogens and kekulization branch
Noel O'Boyle
Re: [OpenBabel-Devel] FYI, Implicit hydrogens and kekulization branch
Geoffrey Hutchison
[OpenBabel-Devel] BEP: Proposal for removal of Kekule and Aromatic Bond Orders
Noel O'Boyle
[OpenBabel-Devel] Moving trackers from SF to GitHub
Noel O'Boyle
[OpenBabel-Devel] API/ABI changes review for OpenBabel
Andrey Ponomarenko
Re: [OpenBabel-Devel] API/ABI changes review for OpenBabel
Noel O'Boyle
[OpenBabel-Devel] Mailing list change proposal
Noel O'Boyle
Re: [OpenBabel-Devel] Mailing list change proposal
Geoffrey Hutchison
Re: [OpenBabel-Devel] Mailing list change proposal
Stefano Forli
Re: [OpenBabel-Devel] Mailing list change proposal
Geoffrey Hutchison
[OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Noel O'Boyle
Re: [OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Craig James
Re: [OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Noel O'Boyle
Re: [OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Andrew Dalke
Re: [OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Noel O'Boyle
Re: [OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Andrew Dalke
Re: [OpenBabel-Devel] Change to SMILES writer for hypervalent atoms
Noel O'Boyle
[OpenBabel-Devel] Convenience functions
Noel O'Boyle
Re: [OpenBabel-Devel] Convenience functions
Maciek Wójcikowski
Re: [OpenBabel-Devel] Convenience functions
Stefano Forli
Re: [OpenBabel-Devel] Convenience functions
Geoffrey Hutchison
Re: [OpenBabel-Devel] Convenience functions
Noel O'Boyle
Re: [OpenBabel-Devel] Convenience functions
Stefano Forli
Re: [OpenBabel-Devel] Convenience functions
Noel O'Boyle
Re: [OpenBabel-Devel] Convenience functions
Noel O'Boyle
Re: [OpenBabel-Devel] Convenience functions
Stefano Forli
Re: [OpenBabel-Devel] Convenience functions
Noel O'Boyle
Re: [OpenBabel-Devel] Convenience functions
Stefano Forli
Re: [OpenBabel-Devel] Convenience functions
Noel O'Boyle
Re: [OpenBabel-Devel] Convenience functions
Stefano Forli
[OpenBabel-Devel] Proposal to overhaul/replace OBElementTable
Noel O'Boyle
Re: [OpenBabel-Devel] Proposal to overhaul/replace OBElementTable
Geoffrey Hutchison
Re: [OpenBabel-Devel] Proposal to overhaul/replace OBElementTable
David Hall
Re: [OpenBabel-Devel] Proposal to overhaul/replace OBElementTable
Noel O'Boyle
[OpenBabel-Devel] Proposal to remove all duplicated std::string versus const char* methods
Noel O'Boyle
[OpenBabel-Devel] Migrating bugs, features from SourceForge to GitHub
Geoffrey Hutchison
Re: [OpenBabel-Devel] Migrating bugs, features from SourceForge to GitHub
Noel O'Boyle
[OpenBabel-Devel] OBMol ctor error on OBDotNet
JohniMichels
[OpenBabel-Devel] How to get the list of integers from an ECFP4 fingerprint?
Francois BERENGER
[OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Koes, David
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Geoffrey Hutchison
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] Race conditions
Noel O'Boyle
Re: [OpenBabel-Devel] API break (was Race conditions)
Geoffrey Hutchison
Re: [OpenBabel-Devel] API break (was Race conditions)
Noel O'Boyle
Re: [OpenBabel-Devel] API break (was Race conditions)
Geoffrey Hutchison
[OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Noel O'Boyle
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Geoffrey Hutchison
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Geoffrey Hutchison
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Noel O'Boyle
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Noel O'Boyle
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Noel O'Boyle
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Geoffrey Hutchison
Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement
Noel O'Boyle
[OpenBabel-Devel] Compiling OpenBabel with gcc and g++
Mohammad Mehdi Ghahremanpour
Re: [OpenBabel-Devel] Compiling OpenBabel with gcc and g++
Noel O'Boyle
[OpenBabel-Devel] FASTA File
Joshua Barnett
Re: [OpenBabel-Devel] FASTA File
Geoffrey Hutchison
Earlier messages
Later messages