https://github.com/quantori/scip-rdock
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.
https://github.com/quantori/scip-rdock
docking drug-discovery molecular-docking virtual-screening
Last synced: 7 months ago
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rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.
- Host: GitHub
- URL: https://github.com/quantori/scip-rdock
- Owner: quantori
- License: lgpl-3.0
- Created: 2022-12-30T19:57:44.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2022-12-31T11:30:20.000Z (almost 3 years ago)
- Last Synced: 2025-01-07T18:51:54.914Z (9 months ago)
- Topics: docking, drug-discovery, molecular-docking, virtual-screening
- Language: C++
- Homepage:
- Size: 19.9 MB
- Stars: 2
- Watchers: 2
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: license.txt
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README
# rDOCK
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids.
## Bundle
This fork of rDock adds changes that allow it to run as a part of Quantori DockingFactory. The head project of DockingFactory is [DockingFactory Bundle](https://github.com/quantori/scip-dockingfactory-bundle). Other projects that are also parts of the bundle are:
- [DockingFactory](https://github.com/quantori/scip-dockingfactory)
- [DockingInterface](https://github.com/quantori/scip-dockinginterface)
- [Vina](https://github.com/quantori/scip-vina)
- [QVina 2](https://github.com/quantori/scip-qvina)
- [Smina](https://github.com/quantori/scip-smina)
## Build
### BACKGROUND
rDock is written in C++ and makes heavy use of the C++ Standard Template Library (STL).
All source code is compiled into a single shared library (libRbt.so).
The executables are light-weight command-line applications linked with libRbt.so.
rDock should compile on the majority of Unix/Linux platforms with little or no
modification. However, only the following combinations have been thoroughly
tested:
openSUSE 32 and 64 bits.
Ubuntu 32 and 64 bits.
* Both with compiler versions higher than 3.3.
#### PREREQUISITES:
Make sure you have the following packages installed:
* gcc GNU C compiler (or your preferred C compiler)
* g++ GNU C++ compiler (or your preferred C++ compiler)
* make
* popt Command-line argument processing (run-time)
* popt-devel Command-line argument processing (compile-time)
* cppunit C++ unit testing framework (port of JUnit)
* cppunit-devel C++ unit testing framework (port of JUnit)
After installing these dependencies, please follow the following steps:
### BASIC BUILD INSTRUCTIONS:
#### Step 1) BUILD
* Change current directory to build folder:
```
$ cd rDock_2021.1_src/build
```
And run, either:
```
$ make linux-g++ #for 32-bit build with g++ compiler
$ make linux-g++-64 #for 64-bit build with g++ compiler
```
If wish to use a different compiler/architecture combination, or if you wish to
change the compiler flags, see below.
The built libraries and executables are copied to their run-time locations
(../lib and ../bin) as part of Step 1.
#### Step 2) TEST
```
$ make test #Runs rDock unit tests
```
If the test has succeed, you are done, enjoy using rDock!
Otherwise, please check your dependencies and all the previous commands or go to
Support Section in the webpage (http://rdock.sourceforge.net) to ask for help.
#### Step 3) INSTALL
You can either run rDock directly from the build location initial testing), or
install the binaries and data files to a new location.
Set the necessary environmental variables for running rDock in the command line.
(for example, in a bash shell):
```
$ export RBT_ROOT=/path/to/rDock/installation/
$ export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RBT_ROOT/lib
$ export PATH=$PATH:$RBT_ROOT/bin
```
#### OTHER MAKE TARGETS
`make src_dist` Creates source distribution
`make clean` Removes all intermediate build files
`make distclean` Also removes installed libs and exes in ../lib and ../bin
## License
rDock is released under [GNU Lesser General Public License, Version 3](license.txt)