『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）
☆25Jun 5, 2024Updated last year
Alternatives and similar repositories for python-compchem-book
Users that are interested in python-compchem-book are comparing it to the libraries listed below
Sorting:
- Prepare topology and coordinate file for CG models in Genesis.☆13Jul 3, 2025Updated 7 months ago
- OMNI-P2x: A universal neural network potential for excited states☆12Updated this week
- ☆11May 3, 2025Updated 9 months ago
- 「機械学習による分子最適化」のサポートページ☆12Jan 31, 2024Updated 2 years ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 2 years ago
- NAMD's psfgen + Python improvements☆16Sep 1, 2024Updated last year
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Mar 28, 2024Updated last year
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆40Nov 4, 2025Updated 3 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 8 months ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Sep 29, 2023Updated 2 years ago
- [AAAI'25 Oral] "RFL: Simplifying Chemical Structure Recognition with Ring-Free Language".☆20Jun 14, 2025Updated 8 months ago
- ☆21Feb 25, 2025Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Toolkit for synthesis planning☆35Jan 23, 2026Updated last month
- MACE_Osaka24 models☆25Dec 19, 2024Updated last year
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 7 months ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆19Oct 31, 2025Updated 3 months ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- ☆22Dec 15, 2022Updated 3 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- Computational Chemistry☆26Jul 11, 2025Updated 7 months ago
- ☆26Oct 26, 2022Updated 3 years ago
- Free Parametrization for Small Molecules☆50Feb 18, 2026Updated last week
- predict stability change upon mutation☆30Jun 28, 2024Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 4 months ago
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Oct 22, 2025Updated 4 months ago
- general purpose coarse-grained molecular dynamics simulation package☆35Jan 27, 2023Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- Self explained tutorial for molecular dynamics simulation using gromacs☆44Nov 16, 2024Updated last year
- OpenMM tutorial for the MSBS course☆187Updated this week
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- ☆10May 22, 2024Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Oct 17, 2023Updated 2 years ago
- Metal Activity Heuristic of Metalloprotein and Enzymatic Sites (MAHOMES) - Predicts if a protein bound metal ion is enzymatic or non-enzy…☆11Apr 19, 2022Updated 3 years ago