greglandrum / AIDD_RDKit_Tutorial_2021Links
Materials from the Intro to the RDKit tutorial at AIDD 2021
☆20Updated 4 years ago
Alternatives and similar repositories for AIDD_RDKit_Tutorial_2021
Users that are interested in AIDD_RDKit_Tutorial_2021 are comparing it to the libraries listed below
Sorting:
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆13Updated 11 months ago
- In process work on active learning tutorials☆10Updated last year
- ☆35Updated last year
- ☆39Updated 5 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆55Updated last month
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Examples of MolScore implementations☆11Updated last year
- ☆22Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- ☆29Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- ☆13Updated 2 years ago
- Code used to mine surfaces.☆25Updated 10 months ago