gaudi

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Installation problem

5

Hi everyone or anyone, I desperately need help. I was trying to install in both py2 and py3 environment but both gives me an error. UnsatisfiableError: The following specifications were...

zentyz

maybe interesting scoring function to support for docking

4

paper: https://www.ncbi.nlm.nih.gov/pubmed/21863864 software: http://pc1664.pharmazie.uni-marburg.de/drugscore/dsx_download.php

UnixJunkie

Add support for GitHub Actions CI

2

This PR adds support for GH Actions, which will have, hopefully, better compatibility with the Chimera installation scripts 🤞 ### Checklist - [x] Migrate functionality from Travis - [x] Make...

jaimergp

- [ ] Merge new objective: map fitting PR #4 - [ ] Merge improvements in `objectives.energy`: PR #6

jaimergp

Provide an objective that wraps [`psi4`](http://www.psicode.org/). This open-source QM software has Python bindings and [`conda` packages](https://anaconda.org/psi4/psi4), so it suits us better than NWChem.

jaimergp

- [x] Add PRMTOP support - [x] Allow `.createSystem()` configuration - [x] Draft support for energy minimization in situ

jaimergp

We are adding a new objective to compute map fitting. This should be used together with energies or pseudoenergies. This objective `volumefit` will only provide number of atoms outside the...

jaimergp

Using this mode in the tests result in error at `prody/dynamics/sampling.py`: ``` def sampleModes(modes, atoms=None, n_confs=1000, rmsd=1.0): if not isinstance(modes, (Mode, NMA, ModeSet)): raise TypeError('modes must be a NMA or...

jaimergp

Allow Chimera selection specifications

1

Instead of requesting `Molecule/residue_position` or `Molecule/atom_serial_number`, allow Chimera selection commands when possible. Maybe this can be bone at the `gaudi.genes.molecule.Compound` level, but we first have to figure out how to...

jaimergp