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chupvl / cheml.sql
Created November 4, 2021 17:21
chembl sqlite query to get all useful info
select
activities.*,
assays.assay_id,
assays.doc_id,
assays.description,
assays.assay_type,
assays.assay_test_type,
assays.assay_organism,
assays.assay_tax_id,
assays.assay_strain,
def ncv_runs_table(number_of_folds):
'''
ez function to generate nested-cross-validation runs
mostly for explanation purposes
'''
from itertools import combinations
folds = range(number_of_folds)
lst = []
# Docker file that installs docker container with rdkit, ipython notebook and matplotlib
#
# rename this file to "Dockerfile"
# build with: sudo docker build -t rdkit .
# run with: sudo docker run rdkit
# port 8888 gets mapped to another port. Find it with: sudo docker ps
# point your browser to mapped port
FROM ubuntu
# Add universe repository
@chupvl
chupvl / 1. Setup.R
Created February 16, 2013 05:50 — forked from zachmayer/1. Setup.R
#Setup
rm(list = ls(all = TRUE)) #CLEAR WORKSPACE
#Directory
setwd("~/Overfitting")
#Load Required Packages
library('caTools')
library('caret')
library('glmnet')