tdudgeon

REMARK   1 CREATED WITH OPENMM 7.7, 2023-09-04
CRYST1   84.813   84.813   84.813  90.00  90.00  90.00 P 1           1 
ATOM      1  N   SER A   1      -3.435   4.189 -16.785  1.00  0.00           N  
ATOM      2  H   SER A   1      -4.407   4.089 -16.530  1.00  0.00           H  
ATOM      3  H2  SER A   1      -2.942   3.391 -16.409  1.00  0.00           H  
ATOM      4  H3  SER A   1      -3.380   4.173 -17.793  1.00  0.00           H  
ATOM      5  CA  SER A   1      -2.884   5.446 -16.241  1.00  0.00           C  
ATOM      6  HA  SER A   1      -1.797   5.388 -16.290  1.00  0.00           H  
ATOM      7  C   SER A   1      -3.277   5.606 -14.769  1.00  0.00           C  
ATOM      8  O   SER A   1      -4.005   4.763 -14.236  1.00  0.00           O  

tdudgeon

---
kind: PersistentVolumeClaim
apiVersion: v1
metadata:
  name: cinder-test-pvc
  namespace: default
spec:
  accessModes:
  - ReadWriteMany
  storageClassName: csi-cinder-sc-delete

tdudgeon

---
kind: PersistentVolumeClaim
apiVersion: v1
metadata:
  name: nfs-test-pvc
  namespace: default
spec:
  accessModes:
  - ReadWriteMany
  storageClassName: nfs

tdudgeon

tdudgeon

tdudgeon

import argparse, os, sys, json, traceback

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import rdFMCS
from rdkit.Chem import rdMolTransforms
from rdkit.Chem.rdMolAlign import *
from rdkit.Chem.rdForceFieldHelpers import *

from rdkit import RDLogger

tdudgeon

[timbo@xps build]$ make linux-g++-64
make "PLATFORM=linux-g++-64" "CONFIG=release" "VERSION=rDock_2013.1_src" -f Makefile rdock
make[1]: Entering directory '/home/timbo/dev/rdock/rDock_2013.1_src/build'
./progen -t lib -o libRbt.pro		'VERSION = rDock_2013.1_src' \
				'CONFIG = dll warn_off release' \
				'INCLUDEPATH = ../include;../include/GP;../import/simplex/include;../import/tnt/include' \
				'DEPENDPATH = $INCLUDEPATH' \
				'DEFINES += _NDEBUG' \
				'TARGET = Rbt' \
				'OBJECTS_DIR = linux-g++-64/release/obj' \

tdudgeon

tdudgeon

tdudgeon

#! /usr/bin/env python

"""A Python wrapper around the Informatics Matters Fragnet service REST API.

Workflow is to create a FragnetSearch instance, authenticate
and then use the FragnetSearch query methods, like search_neighbourhood(): -

    fs = FragnetSearch(fragnet_url, username, password)
    fs.authenticate()
    fs.search_neighbourhood(...)