KinBot installation (Under construction)

0-README.md

KinBot Installation

👷‍♀️🚧🚧🚧👷 To strangers: this is a DRAFT. Don't do the same things as me!

Dependencies:

• Python 2.7 / 3.6
• Open Babel with Python Binding
  • Officially recommended: Compile with Python Binding option enabled
    • Compiling Open Babel (Latest Release: GitHub)
    • Pre-built packages for RHEL
• RDKit
• zadorlab/ase
• MESMER
• Numpy
• Scikit-learn
• Matplotlib

1-cmake.md

CMake3 offline installation

Install:

• cmake3

Dependencies:

• cmake3-data
• Librhash
• libuv
• libzstd

$ yum install rhash-1.3.4-2.el7.x86_64.rpm
$ yum install libuv-1.42.0-2.el7.x86_64.rpm
$ yum install libzstd-1.5.0-1.el7.x86_64.rpm
$ yum install cmake3-3.17.5-1.el7.x86_64.rpm cmake3-3.17.5-1.el7.x86_64.rpm

2-build-openbebel

# Build Open Babel

## Create Python Virtual Environment

If not, building process will find the Python intepretor by searching `python` and get Python 2.

```bash
# Create Python Virtual Environment
$ python3 -m venv .

# Activate it
$ source ./bin/activate
```

## Build Open Babel

Directory structure:

```bash
.
├── build
└── openbabel-3.1.1
```

Build:

```bash
$ cd build

$ cmake3 ../openbabel-3.1.1 \
  -DCMAKE_INSTALL_PREFIX=~/.openbabel \
  -DPYTHON_BINDINGS=ON
  
$ make
# Error 1: no more space.
# Error 2: CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o:: File unrecognizable: File truncated

$ make install
```