omic/propka
1
0
Fork 0
Code Issues Pull Requests Actions 1 Packages Projects Releases Wiki Activity

Add description of PROPKA versions.

Browse Source 
Implements suggestion https://github.com/jensengroup/propka-3.1/pull/61#discussion_r442352878
This commit is contained in:
Nathan Baker
2020-06-19 06:28:01 -07:00
parent 6b9f01a7c3
commit 73e956f141
1 changed files with 5 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
README.md
View File

@@ -13,6 +13,10 @@ in publications:
* Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen. "PROPKA3: consistent treatment of internal and surface residues in empirical pKa predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537. doi:[10.1021/ct100578z](https://doi.org/10.1021/ct100578z)
## PROPKA versions
The code in this repository is named _PROPKA 3_ and it is based on the original PROPKA 3.1 release (described in the papers above). It has undergone various changes, which is reflected in the version numbering. For instance, version 3.2 contains a number of API changes and code refactoring that introduce incompatibilities between the original 3.1 release and the more recent versions. In the future, we will increase the minor version number to indicate further changes to the code base (e.g., release 3.3 or 3.4). The major release number is not expected to change unless major changes to the underlying algorithms are implemented.
## Requirements
PROPKA 3 requires Python 3.5 or higher. Additional requirements are specified in the `requirements.txt` file and automatically satisfied when installing with [pip](https://pip.pypa.io).
@@ -76,6 +80,7 @@ Most users run PROPKA by invoking the program with a PDB file as its argument; e
Please see [`tests/README.md`](tests/README.md) for testing instructions.
Please run these tests after making changes to the code and _before_ pushing commits.
## References / Citations
Please cite these references in publications: