Refers to version 1.0
For M1 Macs: Install using homebrew as described here: https://github.com/grimme-lab/homebrew-qc
Binaries can be downloaded here https://github.com/grimme-lab/xtb/releases/tag/v6.6.0 or directly installed using conda:
conda config --add channels conda-forge
conda search xtb --channel conda-forge
or alternatively
conda install mamba -c conda-forge
Current results were obtained using xtb version 6.5.1.
Used to convert iupac names -> smiles
As explained here https://anaconda.org/bioconda/opsin this can be achieved via:
conda install -c bioconda opsin
Alternatively, jar files can be obtained from https://github.com/dan2097/opsin/releases.
cd path/to/solvmate/
pip install -r requirements.txt
To rebuild the metadata database, 7-zip is required. On mac this can be installed with
brew install p7zip
However, as we (will) make precompiled metadata available this should never be necessary from an end-user perspective.
To enable the ranked pairs or pagerank advanced pair
resolution algorithms the pair_rank module within
solvmate/src/solvmate/pair_rank
needs to be
compiled and installed as a c extension on
the target system. At the moment, this requires a
working version of GNU make and a compiler on the
target system.
Running
cd solvmate/src/solvmate/pair_rank && make
should both build, install and test this extension.
TODO: The pagerank algo is actually implemented in pure python so should be much simpler to distribute. We should therefore cut it out of this ugly c extension hack and provide it directly within the ranksolv package. So that this annoying step is avoided...