Generative Modelのテストに使います．
rescaling.*: 再スケーリング関係の検討data/*: SMILESとgapデータ. QM9から抽出
- python 3.x.x
- numpy
- pandas
- matplotlib
- RDKit (condaでインストルールが必要)
Copyright 2020 Yuji Okamoto
Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0 Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.
Yuji Okamoto : yuji.0001@gmail.com