Commit a36925f7 authored by Lukas Pravda's avatar Lukas Pravda
Browse files

readme changes

parent 69a075c3
...@@ -7,7 +7,7 @@ ...@@ -7,7 +7,7 @@
* The tools use: * The tools use:
* [RDKit](http://www.rdkit.org/) for chemistry * [RDKit](http://www.rdkit.org/) for chemistry
* [PDBeCIF](https://gitlab.com/glenveegee/PDBeCIF.git) cif parser. * [PDBeCIF](https://github.com/PDBeurope/pdbecif) cif parser.
* [scipy](https://www.scipy.org/) for depiction quality check. * [scipy](https://www.scipy.org/) for depiction quality check.
* [numpy](https://www.numpy.org/) for molecular scaling. * [numpy](https://www.numpy.org/) for molecular scaling.
...@@ -37,15 +37,15 @@ ...@@ -37,15 +37,15 @@
* Generation of 3D conformations. * Generation of 3D conformations.
* Fragment library search. * Fragment library search.
* Chemical scaffolds (Murcko scaffold, Murcko general, BRICS). * Chemical scaffolds (Murcko scaffold, Murcko general, BRICS).
* Lightweight implementation of parity method by Jon Tyczak. * Lightweight implementation of [parity method](https://doi.org/10.1016/j.str.2018.02.009) by Jon Tyczak.
* RDKit molecular properties per component. * RDKit molecular properties per component.
* UniChem mapping. * UniChem mapping.
## TODO list ## TODO list
* Port rest of the important functionality implemented by Oliver * Port rest of the important functionality implemented by Oliver
* Add more unit/regression tests to get at least 100% code coverage. * Add more unit/regression tests to get at least higher code coverage.
* Further improvement of the documentation. * Further improvements of the documentation.
## Notes ## Notes
...@@ -76,4 +76,4 @@ Use this to re-generate the documentation from the doc/ directory: ...@@ -76,4 +76,4 @@ Use this to re-generate the documentation from the doc/ directory:
```console ```console
make html make html
``` ```
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