TVect

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TVect / partial_conformation_search.cpp

Created July 3, 2023 03:32

使用 openbabel 做固定部分结构的分子构象搜索. 来源于 https://www.insilico.jp/blog/2021/11/14/partial_conformation_search/

	#include <fstream>
	#include <iostream>
	#include <string>

	#include <openbabel/mol.h>
	#include <openbabel/obconversion.h>
	#include <openbabel/forcefield.h>
	#include <openbabel/parsmart.h>
	#include <openbabel/generic.h>

TVect / timer.py

Created July 27, 2022 00:57

Python Timer Functions: Three Ways to Monitor Your Code https://realpython.com/python-timer/

	import time
	from contextlib import ContextDecorator
	from dataclasses import dataclass, field
	from typing import Any, Callable, ClassVar, Dict, Optional

	class TimerError(Exception):
	"""A custom exception used to report errors in use of Timer class"""

	@dataclass
	class Timer(ContextDecorator):

TVect / k8s_job_utils.py

Created June 13, 2022 02:17

k8s job + python api

	import os
	import logging
	import yaml
	from string import Template
	from kubernetes import client, config, watch
	import enum


	logger = logging.getLogger(__name__)

TVect / semantic-commit-messages.md

Created June 8, 2022 01:37 — forked from joshbuchea/semantic-commit-messages.md

Semantic Commit Messages

See how a minor change to your commit message style can make you a better programmer.

Format: <type>(<scope>): <subject>

<scope> is optional

Example

TVect / logging.py

Created May 25, 2022 03:46 — forked from kingspp/logging.py

Python Comprehensive Logging using YAML Configuration

	import os
	import yaml
	import logging.config
	import logging
	import coloredlogs

	def setup_logging(default_path='logging.yaml', default_level=logging.INFO, env_key='LOG_CFG'):
	"""
	\| @author: Prathyush SP
	\| Logging Setup

TVect / install_docker_ubuntu_16.04.sh

Created May 9, 2022 15:11 — forked from gauravkaila/install_docker_ubuntu_16.04.sh

Install Docker and nvidia-docker on Ubuntu-16.04

	#!/bin/bash
	# add the GPG key for the official Docker repository to the system
	curl -fsSL https://download.docker.com/linux/ubuntu/gpg \| sudo apt-key add -

	# add the Docker repository to APT sources
	sudo add-apt-repository "deb [arch=amd64] https://download.docker.com/linux/ubuntu $(lsb_release -cs) stable"

	# update the package database with the Docker packages from the newly added repo
	sudo apt-get update

TVect / .screenrc

Created May 27, 2021 12:27

	# Copyright 1999-2011 Gentoo Foundation
	# Distributed under the terms of the GNU General Public License v2
	#
	# /etc/screenrc
	#
	# This is the system wide screenrc.
	#
	# You can use this file to change the default behavior of screen system wide
	# or copy it to ~/.screenrc and use it as a starting point for your own
	# settings.

TVect / keywords_ner.py

Created November 10, 2020 03:42

keywords ner

	"""
	Named Entity Recognition based on dictionaries

	reference:
	https://github.com/mpuig/spacy-lookup
	https://spacy.io/usage/rule-based-matching
	"""

	import json
	from flashtext import KeywordProcessor