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philopon / rdkit_installer.py
Last active February 3, 2022 18:41
DEPRECATED. Please use https://pypi.org/project/rdkit-pypi/
import sys
import os
import requests
import subprocess
import shutil
from logging import getLogger, StreamHandler, INFO
logger = getLogger(__name__)
logger.addHandler(StreamHandler())
@philopon
philopon / draw_grid_with_drawOptions.ipynb
Created July 10, 2018 09:42
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@philopon
philopon / CMakeLists.patch
Created June 1, 2018 03:43
rdkit-2018_03_1/boost-1.67
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 67257785..4f972afe 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -44,6 +44,7 @@ option(RDK_BUILD_DESCRIPTORS3D "Build the 3D descriptors calculators, requires E
option(RDK_BUILD_FREESASA_SUPPORT "build the rdkit freesasa wrapper" OFF )
option(RDK_BUILD_COORDGEN_SUPPORT "build the rdkit coordgen wrapper" ON )
option(RDK_BUILD_MOLINTERCHANGE_SUPPORT "build in support for CommonChem molecule interchange" ON )
+option(RDK_INSTALL_DEV_COMPONENT "install libraries and headers" ON)
if(NOT MSVC)
@philopon
philopon / .cvimrc
Created May 18, 2018 03:56
let scrollstep = 200
set nosmoothscroll
set noautofocus
map l nextTab
map h previousTab
map d closeTab
map u lastClosedTab
map U :restore<Space>
iunmap <C-p>
iunmap <C-k>
@philopon
philopon / synergy.plist
Created May 17, 2018 19:07
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE plist PUBLIC "-//Apple Computer//DTD PLIST 1.0//EN" "http://www.apple.com/DTDs/PropertyList-1.0.dtd">
<plist version="1.0">
<dict>
<key>Label</key>
<string>synergy-mac</string>
<key>ProgramArguments</key>
<array>
<string>/Applications/Synergy.app/Contents/Resources/synergy-tray</string>
</array>
@philopon
philopon / debounce.plist
Last active April 17, 2018 15:38
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE plist PUBLIC "-//Apple Computer//DTD PLIST 1.0//EN" "http://www.apple.com/DTDs/PropertyList-1.0.dtd">
<plist version="1.0">
<dict>
<key>Label</key>
<string>debounce-mac</string>
<key>ProgramArguments</key>
<array>
<string>/usr/local/bin/debounce</string>
</array>
@philopon
philopon / nr-ar.html
Created October 26, 2017 18:10
This file has been truncated, but you can view the full file.
<!doctype html>
<html>
<head>
<title>pandas-html-interactive</title>
</head>
<body>
<script type="application/json" class="table-data">
{"columns": [{"name": "name", "type": "string"}, {"name": "formula", "type": "string"}, {"name": "FW", "type": "number"}, {"name": "CID", "type": "number"}, {"name": "active", "type": "number"}, {"name": "mol", "type": "image"}], "data": [["NCGC00167516-01", "C66H87N17O14", 1342.5025, 26683.0, 0.0, "data:image/png;base64,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
@philopon
philopon / init.js
Last active October 17, 2017 10:52
automatic update by http://atom.io/packages/sync-settings
function consumeService(packageName, functionName, fn) {
const consume = pack => fn(pack.mainModule[functionName]());
if (atom.packages.isPackageActive(packageName)) {
consume(atom.packages.getActivePackage(packageName));
} else {
const disposable = atom.packages.onDidActivatePackage(pack => {
if (pack.name === packageName) {
disposable.dispose();
consume(pack);
@philopon
philopon / 2015.md
Last active December 30, 2015 15:27
title date tags
2015年のふりかえり
2015-12-31 23:59:59 UTC
Haskell

成果物

@philopon
philopon / foo.hs
Last active December 26, 2015 09:23
{-# OPTIONS_GHC -fplugin=GHC.TypeLits.Normalise #-}
{-# LANGUAGE DataKinds, GADTs, TypeOperators, KindSignatures, StandaloneDeriving, ScopedTypeVariables #-}
module LenList where
import GHC.TypeLits
data List :: Nat -> * -> * where
Nil :: List 0 a
(:::) :: a -> List length a -> List (length + 1) a