ChemFlow
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IFMlab
Computational Chemistry Workflows
Babel is great but a big pain as it may not follow the appropriate formating of the files. We must remove as many intermediate steps as possible.
Eventually we need to extract a list of molecules from a BIG mol2 file. Currently we do it with "ChemFlow_extract_mol2.f90" but since it's a Fortran (arrg) code, it needs do...
Go through the code to simplify as much as possible, without adding or removing functionality. Probe for bugs, and missing features, plan enhancements.
- [ ] ConfigFlow : command line version - [x] RMSDFlow : sort poses by RMSD before plotting - [ ] splitmol : make a proper distribution of compounds per...
Provide an example input, containing at least one complex with known solution for "redock" HIV-1 is not the best but can be the case. # DockFlow has some possible scenarios...
Leave this open until we finish a decent description of features. Also a how-to would be great.
HGFlow came from two separate projects. Paulina and I had different do-it-all scripts but we rewrote it together to a single and more powerfull one. Naturally HGFlow example files will...
We're writing HGFlow tutorials for AMBER and GROMACs so far. Joel is working on a CP2K version.