RDKit으로 분자의 Conformer 다루기
RDKit으로 분자의 3차원 구조를 계산하기 위해 conformer optimize 하는 방법 정리.
chemistry
cuda
Ubuntu 18.04 LTS GPU 서버 세팅
새 gpu를 구매한 김에 ubuntu를 18.04로 올리고 CUDA 10을 깔고자 서버를 다시 세팅했다.
daemon
Configuring Docker Daemon for Remote Execution
For using docker image as a remote python interpreter, it is required to setup daemon and allow access to it remotely.
docker
Building openbabel(pybel) for python3 within docker
I was supposed to use openbabel for converting molecular representations but I encountered difficulty in openbabel(pybel) installation. Below, I describe how...
Configuring Docker Daemon for Remote Execution
For using docker image as a remote python interpreter, it is required to setup daemon and allow access to it remotely.
Dockerfile for Tensorflow-gpu and RDKit
Docker image for deep learning chemistry As RDKit does not provide pip repository for installation on virtualenv, I planned to use docker image for environme...
openbabel
Building openbabel(pybel) for python3 within docker
I was supposed to use openbabel for converting molecular representations but I encountered difficulty in openbabel(pybel) installation. Below, I describe how...
poetry
Ubuntu 18.04 LTS GPU 서버 세팅
새 gpu를 구매한 김에 ubuntu를 18.04로 올리고 CUDA 10을 깔고자 서버를 다시 세팅했다.
pybel
Building openbabel(pybel) for python3 within docker
I was supposed to use openbabel for converting molecular representations but I encountered difficulty in openbabel(pybel) installation. Below, I describe how...
rdkik
RDKit으로 분자의 Conformer 다루기
RDKit으로 분자의 3차원 구조를 계산하기 위해 conformer optimize 하는 방법 정리.
rdkit
Dockerfile for Tensorflow-gpu and RDKit
Docker image for deep learning chemistry As RDKit does not provide pip repository for installation on virtualenv, I planned to use docker image for environme...
ssl
Configuring Docker Daemon for Remote Execution
For using docker image as a remote python interpreter, it is required to setup daemon and allow access to it remotely.
tensorflow
Ubuntu 18.04 LTS GPU 서버 세팅
새 gpu를 구매한 김에 ubuntu를 18.04로 올리고 CUDA 10을 깔고자 서버를 다시 세팅했다.
Dockerfile for Tensorflow-gpu and RDKit
Docker image for deep learning chemistry As RDKit does not provide pip repository for installation on virtualenv, I planned to use docker image for environme...
ubuntu
Ubuntu 18.04 LTS GPU 서버 세팅
새 gpu를 구매한 김에 ubuntu를 18.04로 올리고 CUDA 10을 깔고자 서버를 다시 세팅했다.