RegioSQM 2.1.1 for Python 3.9

This minor release includes

• an adjustment about the -s / --smiles option to equally submit a single SMILES string to predict the EAS pattern
• an updated prediction about the quick set (36 substrates of different scaffolds) run with the current tools backed by an updated MOPAC2016 (21.128L instead of 20.342L). In this set, the predicted patterns today are the same as in December 2020.

RegioSQM 2.1.0 for Python 3.9

The adoption of a minimal argparse menu now offers the user a brief reminder about the options available (-h / --help parameter). In addition, multiple _smiles.csv files may be submitted for a scrutiny which allows greater flexibility to process larger sets of substrates. These either may be defined explicitly (e.g., benzenes_smiles.csv, pyridines_smiles.csv), or by use of the -a / --all parameter.

RegioSQM 2.0.3 for Python 3.8

Adjust of the sequence of entries defined in the .svg written.

The sequence of the definition about items in the .svg affects their visual representation;
as if there were layers to consider here. The changes in the code base aim to re-establish
a pattern seen earlier in the version just forked from the Jensen group; ellipses put into
the background, behind the structure formulae. This feature got lost while working (and
altering) the code.

Simultaneously, this updates the documentation in the README.org, reintroduces a (now
again GitHub compatible) README.md and updates the documentation about the quick
test with 36 test molecules.

RegioSQM 2.0.2 for Python 3.8

Following discussions in RDKit's user e-mail list, the documentation was extended. In addition to «standard Python» (from www.python.org), now the use with Python in the ecosystem of Anaconda / Miniconda (https://docs.conda.io/en/latest/miniconda.html) popular in data science is covered.

RegioSQM 2.0.1 for Python 3.8

Tested and cross-checked version of RegioSQM for a local deployment with current Python 3.8.6, OpenBabel 3.0.1, RDKit 2019.03; and MOPAC2016 (20.173L, Jun 2020). Compared to the seminal publication, the predicted patterns differ only for about 9%; overall, there is no systematic improvement / worsening of the predictions observed.

RegioSQM 2.0.0-beta for Python 3.8

This release ports the code of RegioSQM for a local use with current Python (3.8.6), OpenBabel (3.1.0), and RDKit (201909.1-4.1) as currently available in Linux Debian with MOPAC 2016 (20.173L 64BITS). While the transition intends to retain the functionality previously offered by release 1.1.1 for Python 2.7.18 (and RDKit predating its adoption of Python 3 only), this beta release still is being tested against the SI of the seminal publication about RegioSQM for consistency in the predictions. In case of doubts, the dedicated website (www.regiosqm.org) by the original authors' shall be the reference.

Be aware that scripts of this 2.0.0-beta release are set up to work with current Python 3.8.6. They do not work with legacy Python 2.7.18.

release 1.1.1 for Python 2.7

This bundles the scripts into a form known to work with Python 2.7 altogether with MOPAC2016 (20.173L), RDKit (pre 2019.3) and openbabel as provided in Linux Xubuntu 18.04 LTS.

The scripts in this set may serve as a backup should you need to work in a legacy system of Python as provided, e.g., Linux Xubuntu 18.04 LTS (i.e, Python 2.7.17), and RDKit prior to release 2019.3. Especially script regiosqm.py will not work with Python3. For work with Python3, use release v.1.1.2.