def get_data(self, dbnames, dbkeys, src_smiles, return_count,
similarity_cutoff, request_num):
global socket
fp_binary, canon_smile = gpusim_utils.smiles_to_fingerprint_bin(src_smiles)
fp_qba = QtCore.QByteArray(fp_binary)
output_qba = QtCore.QByteArray()
output_qds = QtCore.QDataStream(output_qba, QtCore.QIODevice.WriteOnly)
output_qds.writeInt(len(dbnames))
for name, key in zip(dbnames, dbkeys):
output_qds.writeString(name.encode())
output_qds.writeString(key.encode())
output_qds.writeInt(request_num)
output_qds.writeInt(return_count)
output_qds.writeFloat(similarity_cutoff)
output_qds << fp_qba
socket.write(output_qba)
socket.flush()
socket.waitForReadyRead(30000)
output_qba = socket.readAll()
return output_qba
def main():
args = parse_args()
app = QtCore.QCoreApplication([])
socket = QtNetwork.QLocalSocket(app)
smiles = input("Smiles: ")
dbcount = 1
dbname = args.dbname
dbkey = args.dbkey
socket.connectToServer('gpusimilarity')
while smiles and smiles.lower() not in ('quit', 'exit'):
return_count = 20
similarity_cutoff = 0
fp_binary, _ = smiles_to_fingerprint_bin(smiles)
fp_qba = QtCore.QByteArray(fp_binary)
output_qba = QtCore.QByteArray()
output_qds = QtCore.QDataStream(output_qba, QtCore.QIODevice.WriteOnly)
output_qds.writeInt(dbcount)
output_qds.writeString(dbname.encode())
output_qds.writeString(dbkey.encode())
request_num = random.randint(0, 2**31)
output_qds.writeInt(request_num)
output_qds.writeInt(return_count)
output_qds.writeFloat(similarity_cutoff)
output_qds << fp_qba
socket.write(output_qba)
socket.flush()
socket.waitForReadyRead(30000)
output_qba = socket.readAll()
smiles = []
scores = []
ids = []
data_reader = QtCore.QDataStream(output_qba)
returned_request = data_reader.readInt()
if request_num != returned_request:
raise RuntimeError("Incorrect result ID returned!")
return_count = data_reader.readInt()
approximate_matches = data_reader.readUInt64()
for i in range(return_count):
smiles.append(data_reader.readString())
for i in range(return_count):
ids.append(data_reader.readString())
for i in range(return_count):
scores.append(data_reader.readFloat())
print("Approximate total matches: {0}, returning {1}".format(
approximate_matches, return_count))
for cid, smi, score in zip(ids, smiles, scores):
print("{0} {1}: {2}".format(cid, smi, score))
smiles = input("Smiles: ")
def get_data(self, socket_name, src_smiles, return_count):
fp_binary = gpusim_utils.smiles_to_fingerprint_bin(src_smiles)
fp_qba = QtCore.QByteArray(fp_binary)
output_qba = QtCore.QByteArray()
output_qds = QtCore.QDataStream(output_qba, QtCore.QIODevice.WriteOnly)
output_qds.writeInt(return_count)
output_qds << fp_qba
socket = sockets[socket_name]
socket.write(output_qba)
socket.flush()
socket.waitForReadyRead(30000)
output_qba = socket.readAll()
return output_qba
def main():
app = QtCore.QCoreApplication([])
socket = QtNetwork.QLocalSocket(app)
smiles = input("Smiles: ")
db_name = sys.argv[1]
socket.connectToServer(db_name)
while smiles and smiles.lower() not in ('quit', 'exit'):
return_count = 20
fp_binary = smiles_to_fingerprint_bin(smiles)
fp_qba = QtCore.QByteArray(fp_binary)
output_qba = QtCore.QByteArray()
output_qds = QtCore.QDataStream(output_qba, QtCore.QIODevice.WriteOnly)
output_qds.writeInt(return_count)
output_qds << fp_qba
socket.write(output_qba)
socket.flush()
socket.waitForReadyRead(30000)
output_qba = socket.readAll()
smiles = []
scores = []
ids = []
data_reader = QtCore.QDataStream(output_qba)
for i in range(return_count):
smiles.append(data_reader.readString())
for i in range(return_count):
ids.append(data_reader.readString().decode("utf-8"))
for i in range(return_count):
scores.append(data_reader.readFloat())
for cid, smi, score in zip(ids, smiles, scores):
print("{0} {1}: {2}".format(cid, smi, score))
smiles = input("Smiles: ")
