Script to check required packages for Schrödinger suite on Linux machine
☆13Jan 7, 2026Updated last month
Alternatives and similar repositories for linux_package_requirement
Users that are interested in linux_package_requirement are comparing it to the libraries listed below
Sorting:
- ☆13Nov 26, 2024Updated last year
- ☆16Dec 24, 2016Updated 9 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 2 months ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- ☆21Mar 14, 2023Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Nov 28, 2024Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆44Jun 24, 2025Updated 8 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- 分子シミュレーションの理論や関連するトピックをまとめたノート☆28Mar 7, 2024Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- ☆12Mar 7, 2022Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Jun 3, 2025Updated 8 months ago
- ☆41Nov 2, 2024Updated last year
- Data projects in relation to psychedelics therapeutic research☆11Feb 17, 2023Updated 3 years ago
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Apr 21, 2025Updated 10 months ago
- A potential solution to the early-stage small molecule hit identification☆14Jan 27, 2026Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated 11 months ago
- ☆16Updated this week
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- 🗣️ Resources for tech talks I've given.☆13Sep 9, 2022Updated 3 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Feb 20, 2026Updated last week
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Parse a SDF file and convert it to an array of objects☆12Feb 19, 2026Updated last week
- Python script demonstrating the process of recovering text from embeddings, highlighting the associated privacy risks and mitigation stra…☆19Nov 19, 2024Updated last year
- Tool that displays the maximum HP Anyware license concurrent usage over time☆10Feb 11, 2026Updated 2 weeks ago
- List of resources for macOS Client Platform Engineering.☆12Apr 17, 2025Updated 10 months ago
- ☆13Jul 15, 2024Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆10Jan 27, 2023Updated 3 years ago
- The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTA…☆15Oct 31, 2023Updated 2 years ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last week